2-(4-methyl-1,4-diazepan-1-yl)-2-(3-propan-2-yloxyphenyl)ethanamine

C17H29N3O — CID 61210753

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-2-(3-propan-2-yloxyphenyl)ethanamine
SMILESCC(C)Oc1cccc(C(CN)N2CCCN(C)CC2)c1
InChIInChI=1S/C17H29N3O/c1-14(2)21-16-7-4-6-15(12-16)17(13-18)20-9-5-8-19(3)10-11-20/h4,6-7,12,14,17H,5,8-11,13,18H2,1-3H3
InChIKeyKADQUTRUBBJRDB-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.11
Rot. Bonds5

About 2-(4-methyl-1,4-diazepan-1-yl)-2-(3-propan-2-yloxyphenyl)ethanamine

2-(4-methyl-1,4-diazepan-1-yl)-2-(3-propan-2-yloxyphenyl)ethanamine (PubChem CID 61210753) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-2-(3-propan-2-yloxyphenyl)ethanamine.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-2-(3-propan-2-yloxyphenyl)ethanamine
PubChem CID61210753
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-2-(3-propan-2-yloxyphenyl)ethanamine
SMILESCC(C)Oc1cccc(C(CN)N2CCCN(C)CC2)c1
InChIInChI=1S/C17H29N3O/c1-14(2)21-16-7-4-6-15(12-16)17(13-18)20-9-5-8-19(3)10-11-20/h4,6-7,12,14,17H,5,8-11,13,18H2,1-3H3
InChIKeyKADQUTRUBBJRDB-UHFFFAOYSA-N
XLogP2.11
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-yl)-2-(3-propan-2-yloxyphenyl)ethanamine
CID 61212628
2-(4-methyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanamine
CID 43209319
2-(3,4-dichlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine
CID 43105682
2-(3-propoxyphenyl)-2-pyrrolidin-1-ylethanamine
CID 62497316
2-(4-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 16792620
2-(4-ethylpiperazin-1-yl)-2-(3-methoxyphenyl)ethanamine
CID 16782572
2-(4-methyl-1,4-diazepan-1-yl)-2-quinolin-6-ylethanamine
CID 63968294
2-(4-methyl-1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)ethanamine
CID 43131514
2-piperazin-1-yl-2-(3-propan-2-yloxyphenyl)ethanol
CID 61210767
2-(2,3-dimethoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine
CID 43209293
2-(3-ethoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine
CID 61419864
2-[3-(difluoromethyl)phenyl]-2-piperidin-1-ylethanamine
CID 115526755

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-2-(3-propan-2-yloxyphenyl)ethanamine?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-2-(3-propan-2-yloxyphenyl)ethanamine (CID 61210753) is 2-(4-methyl-1,4-diazepan-1-yl)-2-(3-propan-2-yloxyphenyl)ethanamine.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-2-(3-propan-2-yloxyphenyl)ethanamine?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-2-(3-propan-2-yloxyphenyl)ethanamine is CC(C)Oc1cccc(C(CN)N2CCCN(C)CC2)c1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-2-(3-propan-2-yloxyphenyl)ethanamine?
The InChIKey is KADQUTRUBBJRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-14(2)21-16-7-4-6-15(12-16)17(13-18)20-9-5-8-19(3)10-11-20/h4,6-7,12,14,17H,5,8-11,13,18H2,1-3H3.
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-2-(3-propan-2-yloxyphenyl)ethanamine?
2-(4-methyl-1,4-diazepan-1-yl)-2-(3-propan-2-yloxyphenyl)ethanamine has a molecular weight of 291.44 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-2-(3-propan-2-yloxyphenyl)ethanamine is sourced from PubChem (CID 61210753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).