2-(3-chloro-4-methylphenyl)-2-(4-propan-2-ylazepan-1-yl)ethanamine

C18H29ClN2 — CID 106817440

IUPAC2-(3-chloro-4-methylphenyl)-2-(4-propan-2-ylazepan-1-yl)ethanamine
SMILESCc1ccc(C(CN)N2CCCC(C(C)C)CC2)cc1Cl
InChIInChI=1S/C18H29ClN2/c1-13(2)15-5-4-9-21(10-8-15)18(12-20)16-7-6-14(3)17(19)11-16/h6-7,11,13,15,18H,4-5,8-10,12,20H2,1-3H3
InChIKeyAGRMOWBGVJTKCB-UHFFFAOYSA-N
MW308.90 g/mol
LogP4.41
Rot. Bonds4

About 2-(3-chloro-4-methylphenyl)-2-(4-propan-2-ylazepan-1-yl)ethanamine

2-(3-chloro-4-methylphenyl)-2-(4-propan-2-ylazepan-1-yl)ethanamine (PubChem CID 106817440) has the molecular formula C18H29ClN2 and a molecular weight of 308.90 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-2-(4-propan-2-ylazepan-1-yl)ethanamine.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-2-(4-propan-2-ylazepan-1-yl)ethanamine
PubChem CID106817440
Molecular FormulaC18H29ClN2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC Name2-(3-chloro-4-methylphenyl)-2-(4-propan-2-ylazepan-1-yl)ethanamine
SMILESCc1ccc(C(CN)N2CCCC(C(C)C)CC2)cc1Cl
InChIInChI=1S/C18H29ClN2/c1-13(2)15-5-4-9-21(10-8-15)18(12-20)16-7-6-14(3)17(19)11-16/h6-7,11,13,15,18H,4-5,8-10,12,20H2,1-3H3
InChIKeyAGRMOWBGVJTKCB-UHFFFAOYSA-N
XLogP4.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.90
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-4-methylphenyl)-2-piperidin-1-ylethanamine
CID 106817233
2-(azocan-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine
CID 106817246
2-(3-chloro-4-methylphenyl)-2-(3-ethoxypiperidin-1-yl)ethanamine
CID 106817344
2-(3-chloro-4-methylphenyl)-2-[4-[(dimethylamino)methyl]piperidin-1-yl]ethanamine
CID 106817340
2-(3,4-dichlorophenyl)-2-(4-methylazepan-1-yl)ethanamine
CID 55248238
2-(3-chloro-4-methylphenyl)-2-(4-ethyl-4-methylpiperidin-1-yl)ethanamine
CID 106817408
2-(3-fluorophenyl)-2-(4-propan-2-ylpiperidin-1-yl)ethanamine
CID 103494730
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine
CID 106817511
2-(2,4-dimethylphenyl)-2-(4-propan-2-ylpiperidin-1-yl)ethanamine
CID 103494712
2-(1,3-dimethylpyrazol-4-yl)-2-(4-propan-2-ylazepan-1-yl)ethanamine
CID 83088760
2-(3-methylphenyl)-2-(3-propan-2-ylpyrrolidin-1-yl)ethanamine
CID 113416955
2-(4-bromo-2-chlorophenyl)-2-(4-propan-2-ylpiperidin-1-yl)ethanamine
CID 103494603

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-2-(4-propan-2-ylazepan-1-yl)ethanamine?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-2-(4-propan-2-ylazepan-1-yl)ethanamine (CID 106817440) is 2-(3-chloro-4-methylphenyl)-2-(4-propan-2-ylazepan-1-yl)ethanamine.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-2-(4-propan-2-ylazepan-1-yl)ethanamine?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-2-(4-propan-2-ylazepan-1-yl)ethanamine is Cc1ccc(C(CN)N2CCCC(C(C)C)CC2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-2-(4-propan-2-ylazepan-1-yl)ethanamine?
The InChIKey is AGRMOWBGVJTKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2/c1-13(2)15-5-4-9-21(10-8-15)18(12-20)16-7-6-14(3)17(19)11-16/h6-7,11,13,15,18H,4-5,8-10,12,20H2,1-3H3.
What are the key properties of 2-(3-chloro-4-methylphenyl)-2-(4-propan-2-ylazepan-1-yl)ethanamine?
2-(3-chloro-4-methylphenyl)-2-(4-propan-2-ylazepan-1-yl)ethanamine has a molecular weight of 308.90 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-2-(4-propan-2-ylazepan-1-yl)ethanamine is sourced from PubChem (CID 106817440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).