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

C19H34Cl2N2 — CID 10155485

IUPAC1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;dihydrochloride
SMILESCC(C)(C)c1ccc(CC(N)CN2CCCCCC2)cc1.Cl.Cl
InChIInChI=1S/C19H32N2.2ClH/c1-19(2,3)17-10-8-16(9-11-17)14-18(20)15-21-12-6-4-5-7-13-21;;/h8-11,18H,4-7,12-15,20H2,1-3H3;2*1H
InChIKeyLOQPJXJJDLZCIQ-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.57
Rot. Bonds4

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

1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;dihydrochloride (PubChem CID 10155485) has the molecular formula C19H34Cl2N2 and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;dihydrochloride.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;dihydrochloride
PubChem CID10155485
Molecular FormulaC19H34Cl2N2
Molecular Weight361.40 g/mol
Exact Mass360.21
IUPAC Name1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;dihydrochloride
SMILESCC(C)(C)c1ccc(CC(N)CN2CCCCCC2)cc1.Cl.Cl
InChIInChI=1S/C19H32N2.2ClH/c1-19(2,3)17-10-8-16(9-11-17)14-18(20)15-21-12-6-4-5-7-13-21;;/h8-11,18H,4-7,12-15,20H2,1-3H3;2*1H
InChIKeyLOQPJXJJDLZCIQ-UHFFFAOYSA-N
XLogP4.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylphenyl)-3-piperidin-1-ylpropan-2-amine
CID 82289895
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
4-[(2R)-2-amino-3-pyrrolidin-1-ylpropyl]benzonitrile
CID 129196836
1-[2-(4-tert-butylphenyl)propyl]piperidine
CID 73116860
1-[2-(4-tert-butylphenyl)-2-chloroethyl]pyrrolidine
CID 82214702
1-(4-tert-butylphenyl)-N-ethyl-2-piperidin-1-ylethanamine
CID 63466191
2-methyl-2-[4-(2-methyl-3-piperidin-1-ylpropyl)phenyl]propan-1-ol
CID 139596448
1-(4-tert-butylphenyl)-3-cyclobutylpropan-2-amine
CID 103168467
(2S)-1-[4-(4-fluorobutoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-amine
CID 70228716
1-(2-methylphenyl)-3-piperidin-1-ylpropan-2-amine
CID 82289885
1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-methylpiperazine
CID 13251981
4,4-dimethyl-1-piperidin-1-ylpentan-2-amine
CID 117241671

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;dihydrochloride?
The IUPAC name of 1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;dihydrochloride (CID 10155485) is 1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;dihydrochloride.
What is the SMILES notation for 1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;dihydrochloride?
The canonical SMILES for 1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;dihydrochloride is CC(C)(C)c1ccc(CC(N)CN2CCCCCC2)cc1.Cl.Cl.
What is the InChIKey of 1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;dihydrochloride?
The InChIKey is LOQPJXJJDLZCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2.2ClH/c1-19(2,3)17-10-8-16(9-11-17)14-18(20)15-21-12-6-4-5-7-13-21;;/h8-11,18H,4-7,12-15,20H2,1-3H3;2*1H.
What are the key properties of 1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;dihydrochloride?
1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;dihydrochloride has a molecular weight of 361.40 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;dihydrochloride is sourced from PubChem (CID 10155485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).