N-[4-(azepan-1-yl)phenyl]-2-bromobutanamide

C16H23BrN2O — CID 62855929

IUPACN-[4-(azepan-1-yl)phenyl]-2-bromobutanamide
SMILESCCC(Br)C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C16H23BrN2O/c1-2-15(17)16(20)18-13-7-9-14(10-8-13)19-11-5-3-4-6-12-19/h7-10,15H,2-6,11-12H2,1H3,(H,18,20)
InChIKeyJFYHDUUOTCDQCU-UHFFFAOYSA-N
MW339.28 g/mol
LogP4.18
Rot. Bonds4

About N-[4-(azepan-1-yl)phenyl]-2-bromobutanamide

N-[4-(azepan-1-yl)phenyl]-2-bromobutanamide (PubChem CID 62855929) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-2-bromobutanamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-2-bromobutanamide
PubChem CID62855929
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC NameN-[4-(azepan-1-yl)phenyl]-2-bromobutanamide
SMILESCCC(Br)C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C16H23BrN2O/c1-2-15(17)16(20)18-13-7-9-14(10-8-13)19-11-5-3-4-6-12-19/h7-10,15H,2-6,11-12H2,1H3,(H,18,20)
InChIKeyJFYHDUUOTCDQCU-UHFFFAOYSA-N
XLogP4.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(4-piperidin-1-ylphenyl)butanamide
CID 62856119
(2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide
CID 79022944
N'-butan-2-yl-N-(4-piperidin-1-ylphenyl)oxamide
CID 108505469
2-bromo-N-[4-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 62855932
3-chloro-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 62727759
(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide
CID 51869081
(2R)-2-amino-N-(4-piperidin-1-ylphenyl)propanamide
CID 54996178
2,2-dichloro-N-(4-piperidin-1-ylphenyl)acetamide
CID 1480241
2-amino-N-(4-pyrrolidin-1-ylphenyl)pentanamide
CID 43713003
(2R)-2-phenoxy-N-(4-piperidin-1-ylphenyl)butanamide
CID 7409300
(2S)-2-(2-ethoxyethoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 94033094
(2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide
CID 79011906

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-bromobutanamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-bromobutanamide (CID 62855929) is N-[4-(azepan-1-yl)phenyl]-2-bromobutanamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-2-bromobutanamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-2-bromobutanamide is CCC(Br)C(=O)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-2-bromobutanamide?
The InChIKey is JFYHDUUOTCDQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-2-15(17)16(20)18-13-7-9-14(10-8-13)19-11-5-3-4-6-12-19/h7-10,15H,2-6,11-12H2,1H3,(H,18,20).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-2-bromobutanamide?
N-[4-(azepan-1-yl)phenyl]-2-bromobutanamide has a molecular weight of 339.28 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-2-bromobutanamide is sourced from PubChem (CID 62855929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).