1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine

C17H27ClN2 — CID 104690188

IUPAC1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine
SMILESCCC1CCCCCN1c1ccc(C(C)NC)cc1Cl
InChIInChI=1S/C17H27ClN2/c1-4-15-8-6-5-7-11-20(15)17-10-9-14(12-16(17)18)13(2)19-3/h9-10,12-13,15,19H,4-8,11H2,1-3H3
InChIKeySXBKKOVZVBIDEP-UHFFFAOYSA-N
MW294.87 g/mol
LogP4.78
Rot. Bonds4

About 1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine

1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine (PubChem CID 104690188) has the molecular formula C17H27ClN2 and a molecular weight of 294.87 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine
PubChem CID104690188
Molecular FormulaC17H27ClN2
Molecular Weight294.87 g/mol
Exact Mass294.19
IUPAC Name1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine
SMILESCCC1CCCCCN1c1ccc(C(C)NC)cc1Cl
InChIInChI=1S/C17H27ClN2/c1-4-15-8-6-5-7-11-20(15)17-10-9-14(12-16(17)18)13(2)19-3/h9-10,12-13,15,19H,4-8,11H2,1-3H3
InChIKeySXBKKOVZVBIDEP-UHFFFAOYSA-N
XLogP4.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.87
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[3-chloro-4-(2-ethylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 63533265
(1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine
CID 104690209
1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol
CID 104690625
(1R)-1-[3-chloro-4-(2-ethylpiperidin-1-yl)phenyl]ethanol
CID 55184827
[1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol
CID 104891529
3-chloro-4-(2-ethylazepan-1-yl)benzaldehyde
CID 104690433
N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 104690830
N-[[3-chloro-4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
CID 81149011
(1S)-1-[3-bromo-4-(2-ethylpiperidin-1-yl)phenyl]ethanamine
CID 63368268
(1S)-1-[3-chloro-4-(2-methylpiperidin-1-yl)phenyl]ethanamine
CID 55190288
1-[2-chloro-4-[(1R)-1-hydroxyethyl]phenyl]-N-methylpiperidine-2-carboxamide
CID 63371196
1-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-N-methylethanamine
CID 62909682

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine (CID 104690188) is 1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine is CCC1CCCCCN1c1ccc(C(C)NC)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine?
The InChIKey is SXBKKOVZVBIDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2/c1-4-15-8-6-5-7-11-20(15)17-10-9-14(12-16(17)18)13(2)19-3/h9-10,12-13,15,19H,4-8,11H2,1-3H3.
What are the key properties of 1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine?
1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine has a molecular weight of 294.87 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine is sourced from PubChem (CID 104690188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).