4-bromo-N-phenylmethoxybutan-1-amine

C11H16BrNO — CID 71377323

IUPAC4-bromo-N-phenylmethoxybutan-1-amine
SMILESBrCCCCNOCc1ccccc1
InChIInChI=1S/C11H16BrNO/c12-8-4-5-9-13-14-10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,8-10H2
InChIKeyWCNDUXSUKUCXQR-UHFFFAOYSA-N
MW258.16 g/mol
LogP2.88
Rot. Bonds7

About 4-bromo-N-phenylmethoxybutan-1-amine

4-bromo-N-phenylmethoxybutan-1-amine (PubChem CID 71377323) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 4-bromo-N-phenylmethoxybutan-1-amine.

Molecular Properties

Compound Name4-bromo-N-phenylmethoxybutan-1-amine
PubChem CID71377323
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name4-bromo-N-phenylmethoxybutan-1-amine
SMILESBrCCCCNOCc1ccccc1
InChIInChI=1S/C11H16BrNO/c12-8-4-5-9-13-14-10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,8-10H2
InChIKeyWCNDUXSUKUCXQR-UHFFFAOYSA-N
XLogP2.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-phenylmethoxypropan-1-amine
CID 64974237
N-phenylmethoxy-2-[2-[2-(phenylmethoxyamino)ethoxy]ethoxy]ethanamine
CID 10522538
4-(phenylmethoxyamino)butanoic acid;hydrochloride
CID 139029466
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
ethyl 6-(phenylmethoxyamino)hexanoate
CID 64974453
3-bromo-N-(2-phenylmethoxyethyl)propan-1-amine
CID 130537244
3,3,3-trifluoro-N-phenylmethoxypropan-1-amine
CID 64974455
benzyl N-(8-bromooctyl)carbamate
CID 86200547
4-bromo-N-(3-phenylpropyl)butan-1-amine
CID 106844820
2-[2-(phenylmethoxyamino)ethoxy]ethanol
CID 64974239
1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-phenylmethoxybutan-1-amine?
The IUPAC name of 4-bromo-N-phenylmethoxybutan-1-amine (CID 71377323) is 4-bromo-N-phenylmethoxybutan-1-amine.
What is the SMILES notation for 4-bromo-N-phenylmethoxybutan-1-amine?
The canonical SMILES for 4-bromo-N-phenylmethoxybutan-1-amine is BrCCCCNOCc1ccccc1.
What is the InChIKey of 4-bromo-N-phenylmethoxybutan-1-amine?
The InChIKey is WCNDUXSUKUCXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c12-8-4-5-9-13-14-10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,8-10H2.
What are the key properties of 4-bromo-N-phenylmethoxybutan-1-amine?
4-bromo-N-phenylmethoxybutan-1-amine has a molecular weight of 258.16 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-phenylmethoxybutan-1-amine is sourced from PubChem (CID 71377323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).