N-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine

C18H29BrN2 — CID 63622984

IUPACN-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(N2CCCC(C)CC2)c(Br)c1
InChIInChI=1S/C18H29BrN2/c1-4-10-20-15(3)16-7-8-18(17(19)13-16)21-11-5-6-14(2)9-12-21/h7-8,13-15,20H,4-6,9-12H2,1-3H3
InChIKeyIJIAPIRUSFWDMW-UHFFFAOYSA-N
MW353.35 g/mol
LogP5.14
Rot. Bonds5

About N-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine

N-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine (PubChem CID 63622984) has the molecular formula C18H29BrN2 and a molecular weight of 353.35 g/mol. Its IUPAC name is N-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine
PubChem CID63622984
Molecular FormulaC18H29BrN2
Molecular Weight353.35 g/mol
Exact Mass352.15
IUPAC NameN-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(N2CCCC(C)CC2)c(Br)c1
InChIInChI=1S/C18H29BrN2/c1-4-10-20-15(3)16-7-8-18(17(19)13-16)21-11-5-6-14(2)9-12-21/h7-8,13-15,20H,4-6,9-12H2,1-3H3
InChIKeyIJIAPIRUSFWDMW-UHFFFAOYSA-N
XLogP5.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.35
LogP ≤ 55.14
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-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine
CID 55130910
N-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 102959023
1-[3-bromo-4-(3-methylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 62909668
1-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 115965448
1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63164194
(1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine
CID 63624095
N-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 43284028
(1S)-1-[3-bromo-4-(4-methylpiperidin-1-yl)phenyl]ethanamine
CID 78935793
N-[1-(3-chloro-4-piperidin-1-ylphenyl)ethyl]propan-1-amine
CID 62908479
N-[(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine
CID 29080194
1-[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]-N-ethylethanamine
CID 62909723
1-[5-bromo-2-(4-methylazepan-1-yl)phenyl]-N-ethylethanamine
CID 82968313

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine (CID 63622984) is N-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(N2CCCC(C)CC2)c(Br)c1.
What is the InChIKey of N-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine?
The InChIKey is IJIAPIRUSFWDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2/c1-4-10-20-15(3)16-7-8-18(17(19)13-16)21-11-5-6-14(2)9-12-21/h7-8,13-15,20H,4-6,9-12H2,1-3H3.
What are the key properties of N-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine?
N-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine has a molecular weight of 353.35 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 63622984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).