1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine

C15H23ClN2 — CID 81149690

IUPAC1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(N2CCCC(C)CC2)c(Cl)c1
InChIInChI=1S/C15H23ClN2/c1-12-4-3-8-18(9-7-12)15-6-5-13(11-17-2)10-14(15)16/h5-6,10,12,17H,3-4,7-9,11H2,1-2H3
InChIKeyZUCPNRNBNJQFTC-UHFFFAOYSA-N
MW266.82 g/mol
LogP3.69
Rot. Bonds3

About 1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine

1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine (PubChem CID 81149690) has the molecular formula C15H23ClN2 and a molecular weight of 266.82 g/mol. Its IUPAC name is 1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine
PubChem CID81149690
Molecular FormulaC15H23ClN2
Molecular Weight266.82 g/mol
Exact Mass266.15
IUPAC Name1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(N2CCCC(C)CC2)c(Cl)c1
InChIInChI=1S/C15H23ClN2/c1-12-4-3-8-18(9-7-12)15-6-5-13(11-17-2)10-14(15)16/h5-6,10,12,17H,3-4,7-9,11H2,1-2H3
InChIKeyZUCPNRNBNJQFTC-UHFFFAOYSA-N
XLogP3.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.82
LogP ≤ 53.69
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

N-methyl-1-[3-methyl-4-(4-methylazepan-1-yl)phenyl]methanamine
CID 63624111
1-[2-chloro-6-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine
CID 63624469
1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine
CID 81150963
[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]methanol
CID 81152536
1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine
CID 81148807
1-[3-chloro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylmethanamine
CID 81144025
1-[2-chloro-4-(chloromethyl)phenyl]-3-methylpyrrolidine
CID 81151434
1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]ethanamine
CID 63623731
1-[3-chloro-4-(3-methylpiperidin-1-yl)phenyl]propan-2-amine
CID 81165910
N-[[5-chloro-2-(4-methylazepan-1-yl)phenyl]methyl]cyclopropanamine
CID 114851315
1-[4-(4-butan-2-ylpiperazin-1-yl)-3-chlorophenyl]-N-methylmethanamine
CID 81148960
1-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane
CID 114846684

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine (CID 81149690) is 1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine is CNCc1ccc(N2CCCC(C)CC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine?
The InChIKey is ZUCPNRNBNJQFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2/c1-12-4-3-8-18(9-7-12)15-6-5-13(11-17-2)10-14(15)16/h5-6,10,12,17H,3-4,7-9,11H2,1-2H3.
What are the key properties of 1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine?
1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine has a molecular weight of 266.82 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 81149690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).