1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;1-(azepan-1-yl)-3-(3-chlorophenyl)propan-2-amine;1-(azepan-1-yl)-3-(4-methylphenyl)propan-2-amine

C50H81ClN6 — CID 90941729

IUPAC1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;1-(azepan-1-yl)-3-(3-chlorophenyl)propan-2-amine;1-(azepan-1-yl)-3-(4-methylphenyl)propan-2-amine
SMILESCC(C)(C)c1ccc(CC(N)CN2CCCCCC2)cc1.Cc1ccc(CC(N)CN2CCCCCC2)cc1.NC(Cc1cccc(Cl)c1)CN1CCCCCC1
InChIInChI=1S/C19H32N2.C16H26N2.C15H23ClN2/c1-19(2,3)17-10-8-16(9-11-17)14-18(20)15-21-12-6-4-5-7-13-21;1-14-6-8-15(9-7-14)12-16(17)13-18-10-4-2-3-5-11-18;16-14-7-5-6-13(10-14)11-15(17)12-18-8-3-1-2-4-9-18/h8-11,18H,4-7,12-15,20H2,1-3H3;6-9,16H,2-5,10-13,17H2,1H3;5-7,10,15H,1-4,8-9,11-12,17H2
InChIKeyOQSCXZXWWTVNHA-UHFFFAOYSA-N
MW801.69 g/mol
LogP9.56
Rot. Bonds12

About 1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;1-(azepan-1-yl)-3-(3-chlorophenyl)propan-2-amine;1-(azepan-1-yl)-3-(4-methylphenyl)propan-2-amine

1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;1-(azepan-1-yl)-3-(3-chlorophenyl)propan-2-amine;1-(azepan-1-yl)-3-(4-methylphenyl)propan-2-amine (PubChem CID 90941729) has the molecular formula C50H81ClN6 and a molecular weight of 801.69 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;1-(azepan-1-yl)-3-(3-chlorophenyl)propan-2-amine;1-(azepan-1-yl)-3-(4-methylphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;1-(azepan-1-yl)-3-(3-chlorophenyl)propan-2-amine;1-(azepan-1-yl)-3-(4-methylphenyl)propan-2-amine
PubChem CID90941729
Molecular FormulaC50H81ClN6
Molecular Weight801.69 g/mol
Exact Mass800.62
IUPAC Name1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;1-(azepan-1-yl)-3-(3-chlorophenyl)propan-2-amine;1-(azepan-1-yl)-3-(4-methylphenyl)propan-2-amine
SMILESCC(C)(C)c1ccc(CC(N)CN2CCCCCC2)cc1.Cc1ccc(CC(N)CN2CCCCCC2)cc1.NC(Cc1cccc(Cl)c1)CN1CCCCCC1
InChIInChI=1S/C19H32N2.C16H26N2.C15H23ClN2/c1-19(2,3)17-10-8-16(9-11-17)14-18(20)15-21-12-6-4-5-7-13-21;1-14-6-8-15(9-7-14)12-16(17)13-18-10-4-2-3-5-11-18;16-14-7-5-6-13(10-14)11-15(17)12-18-8-3-1-2-4-9-18/h8-11,18H,4-7,12-15,20H2,1-3H3;6-9,16H,2-5,10-13,17H2,1H3;5-7,10,15H,1-4,8-9,11-12,17H2
InChIKeyOQSCXZXWWTVNHA-UHFFFAOYSA-N
XLogP9.56
TPSA87.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.69
LogP ≤ 59.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;1-(azepan-1-yl)-3-(3-chlorophenyl)propan-2-amine;1-(azepan-1-yl)-3-(4-methylphenyl)propan-2-amine with MolForge

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Related Compounds

1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;dihydrochloride
CID 10155485
1-(4-methylphenyl)-3-piperidin-1-ylpropan-2-amine
CID 82289895
1-(3-bromophenyl)-3-pyrrolidin-1-ylpropan-2-amine
CID 82307455
N-[(3-chlorophenyl)methyl]-1-phenyl-2-pyrrolidin-1-ylethanamine
CID 78849601
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
1-[2-(4-tert-butylphenyl)-2-chloroethyl]pyrrolidine
CID 82214702
4-[(2R)-2-amino-3-pyrrolidin-1-ylpropyl]benzonitrile
CID 129196836
1-(3-chlorophenyl)-3,3-difluorobutan-2-amine
CID 84685245
1-[(3-chlorophenyl)methyl]pyrrolidine;ethane;methanol
CID 145435843
1-[(4-methylphenyl)methyl]azepane
CID 3951815
1-(3-chlorophenyl)-3-(2-methylphenyl)sulfanylpropan-2-amine
CID 66098008
2-(3-chlorophenyl)-1-(1-methylcyclohexyl)ethanamine
CID 106827634

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;1-(azepan-1-yl)-3-(3-chlorophenyl)propan-2-amine;1-(azepan-1-yl)-3-(4-methylphenyl)propan-2-amine?
The IUPAC name of 1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;1-(azepan-1-yl)-3-(3-chlorophenyl)propan-2-amine;1-(azepan-1-yl)-3-(4-methylphenyl)propan-2-amine (CID 90941729) is 1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;1-(azepan-1-yl)-3-(3-chlorophenyl)propan-2-amine;1-(azepan-1-yl)-3-(4-methylphenyl)propan-2-amine.
What is the SMILES notation for 1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;1-(azepan-1-yl)-3-(3-chlorophenyl)propan-2-amine;1-(azepan-1-yl)-3-(4-methylphenyl)propan-2-amine?
The canonical SMILES for 1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;1-(azepan-1-yl)-3-(3-chlorophenyl)propan-2-amine;1-(azepan-1-yl)-3-(4-methylphenyl)propan-2-amine is CC(C)(C)c1ccc(CC(N)CN2CCCCCC2)cc1.Cc1ccc(CC(N)CN2CCCCCC2)cc1.NC(Cc1cccc(Cl)c1)CN1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;1-(azepan-1-yl)-3-(3-chlorophenyl)propan-2-amine;1-(azepan-1-yl)-3-(4-methylphenyl)propan-2-amine?
The InChIKey is OQSCXZXWWTVNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2.C16H26N2.C15H23ClN2/c1-19(2,3)17-10-8-16(9-11-17)14-18(20)15-21-12-6-4-5-7-13-21;1-14-6-8-15(9-7-14)12-16(17)13-18-10-4-2-3-5-11-18;16-14-7-5-6-13(10-14)11-15(17)12-18-8-3-1-2-4-9-18/h8-11,18H,4-7,12-15,20H2,1-3H3;6-9,16H,2-5,10-13,17H2,1H3;5-7,10,15H,1-4,8-9,11-12,17H2.
What are the key properties of 1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;1-(azepan-1-yl)-3-(3-chlorophenyl)propan-2-amine;1-(azepan-1-yl)-3-(4-methylphenyl)propan-2-amine?
1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;1-(azepan-1-yl)-3-(3-chlorophenyl)propan-2-amine;1-(azepan-1-yl)-3-(4-methylphenyl)propan-2-amine has a molecular weight of 801.69 g/mol, XLogP of 9.56, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;1-(azepan-1-yl)-3-(3-chlorophenyl)propan-2-amine;1-(azepan-1-yl)-3-(4-methylphenyl)propan-2-amine is sourced from PubChem (CID 90941729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).