N-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride

C11H17BrClN — CID 17291404

IUPACN-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride
SMILESCCC(C)NCc1cccc(Br)c1.Cl
InChIInChI=1S/C11H16BrN.ClH/c1-3-9(2)13-8-10-5-4-6-11(12)7-10;/h4-7,9,13H,3,8H2,1-2H3;1H
InChIKeyLJICSCOZMFDNLV-UHFFFAOYSA-N
MW278.62 g/mol
LogP3.76
Rot. Bonds4

About N-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride

N-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride (PubChem CID 17291404) has the molecular formula C11H17BrClN and a molecular weight of 278.62 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride
PubChem CID17291404
Molecular FormulaC11H17BrClN
Molecular Weight278.62 g/mol
Exact Mass277.02
IUPAC NameN-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride
SMILESCCC(C)NCc1cccc(Br)c1.Cl
InChIInChI=1S/C11H16BrN.ClH/c1-3-9(2)13-8-10-5-4-6-11(12)7-10;/h4-7,9,13H,3,8H2,1-2H3;1H
InChIKeyLJICSCOZMFDNLV-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.62
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-bromophenyl)methyl]butan-2-amine
CID 4717076
N-[(3-bromophenyl)methyl]pentan-2-amine
CID 43177710
(3R)-3-[(3-bromophenyl)methylamino]butan-1-ol
CID 103854762
3-[(butan-2-ylamino)methyl]phenol
CID 43177331
[3-[(butan-2-ylamino)methyl]phenyl]methanol
CID 115717741
N-[(3-bromophenyl)methyl]-1-(4-fluorophenyl)propan-2-amine
CID 60956826
N-[(3-bromophenyl)methyl]-2,6-dimethylheptan-4-amine
CID 63454056
N-[(3-bromophenyl)methyl]-2-methylbutan-1-amine
CID 61400861
N-[(3-bromophenyl)methyl]-2-methyl-1-phenylpropan-1-amine
CID 43225620
2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid
CID 5005575
N-[(3-bromophenyl)methyl]-1-phenylethanamine
CID 2756844
N-[[3-(methoxymethyl)phenyl]methyl]butan-2-amine
CID 61003374

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride?
The IUPAC name of N-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride (CID 17291404) is N-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride.
What is the SMILES notation for N-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride?
The canonical SMILES for N-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride is CCC(C)NCc1cccc(Br)c1.Cl.
What is the InChIKey of N-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride?
The InChIKey is LJICSCOZMFDNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN.ClH/c1-3-9(2)13-8-10-5-4-6-11(12)7-10;/h4-7,9,13H,3,8H2,1-2H3;1H.
What are the key properties of N-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride?
N-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride has a molecular weight of 278.62 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride is sourced from PubChem (CID 17291404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).