N-[(3-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine

C13H19BrClN — CID 106353947

IUPACN-[(3-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine
SMILESCC(C)C(CCCl)NCc1cccc(Br)c1
InChIInChI=1S/C13H19BrClN/c1-10(2)13(6-7-15)16-9-11-4-3-5-12(14)8-11/h3-5,8,10,13,16H,6-7,9H2,1-2H3
InChIKeyBQIBJAVOVDUHFS-UHFFFAOYSA-N
MW304.66 g/mol
LogP4.19
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine

N-[(3-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine (PubChem CID 106353947) has the molecular formula C13H19BrClN and a molecular weight of 304.66 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine
PubChem CID106353947
Molecular FormulaC13H19BrClN
Molecular Weight304.66 g/mol
Exact Mass303.04
IUPAC NameN-[(3-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine
SMILESCC(C)C(CCCl)NCc1cccc(Br)c1
InChIInChI=1S/C13H19BrClN/c1-10(2)13(6-7-15)16-9-11-4-3-5-12(14)8-11/h3-5,8,10,13,16H,6-7,9H2,1-2H3
InChIKeyBQIBJAVOVDUHFS-UHFFFAOYSA-N
XLogP4.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-N-[(3-chlorophenyl)methyl]-4-methylpentan-3-amine
CID 106353845
N-[(4-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine
CID 106353948
N-[(5-bromo-3-pyridinyl)methyl]-1-chloro-4-methylpentan-3-amine
CID 106353932
N-[(3-bromophenyl)methyl]pentan-2-amine
CID 43177710
N-[(3-bromophenyl)methyl]butan-2-amine
CID 4717076
(3R)-3-[(3-bromophenyl)methylamino]butan-1-ol
CID 103854762
N-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride
CID 17291404
N-[(3-bromophenyl)methyl]-2,6-dimethylheptan-4-amine
CID 63454056
N-[(3-bromophenyl)methyl]-2-methyl-1-phenylpropan-1-amine
CID 43225620
1-chloro-N-[(4-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353768
N-[(3-bromophenyl)methyl]-1-phenylethanamine
CID 2756844
1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353720

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine (CID 106353947) is N-[(3-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine is CC(C)C(CCCl)NCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine?
The InChIKey is BQIBJAVOVDUHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClN/c1-10(2)13(6-7-15)16-9-11-4-3-5-12(14)8-11/h3-5,8,10,13,16H,6-7,9H2,1-2H3.
What are the key properties of N-[(3-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine?
N-[(3-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine has a molecular weight of 304.66 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine is sourced from PubChem (CID 106353947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).