N-[(3-bromophenyl)methyl]-5-chloro-N-methylpentan-1-amine

C13H19BrClN — CID 61416596

IUPACN-[(3-bromophenyl)methyl]-5-chloro-N-methylpentan-1-amine
SMILESCN(CCCCCCl)Cc1cccc(Br)c1
InChIInChI=1S/C13H19BrClN/c1-16(9-4-2-3-8-15)11-12-6-5-7-13(14)10-12/h5-7,10H,2-4,8-9,11H2,1H3
InChIKeyKMYBEXPNHDJEFI-UHFFFAOYSA-N
MW304.66 g/mol
LogP4.29
Rot. Bonds7

About N-[(3-bromophenyl)methyl]-5-chloro-N-methylpentan-1-amine

N-[(3-bromophenyl)methyl]-5-chloro-N-methylpentan-1-amine (PubChem CID 61416596) has the molecular formula C13H19BrClN and a molecular weight of 304.66 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-5-chloro-N-methylpentan-1-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-5-chloro-N-methylpentan-1-amine
PubChem CID61416596
Molecular FormulaC13H19BrClN
Molecular Weight304.66 g/mol
Exact Mass303.04
IUPAC NameN-[(3-bromophenyl)methyl]-5-chloro-N-methylpentan-1-amine
SMILESCN(CCCCCCl)Cc1cccc(Br)c1
InChIInChI=1S/C13H19BrClN/c1-16(9-4-2-3-8-15)11-12-6-5-7-13(14)10-12/h5-7,10H,2-4,8-9,11H2,1H3
InChIKeyKMYBEXPNHDJEFI-UHFFFAOYSA-N
XLogP4.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine
CID 61415517
6-chloro-N-[(3-chlorophenyl)methyl]-N-methylhexan-1-amine
CID 55192519
N'-[(3-bromophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 61415516
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-N-methylpentan-1-amine
CID 107204995
N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine
CID 6426450
3-[3-[(3-bromophenyl)methyl-methylamino]propoxy]aniline
CID 61415944
4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 61416205
N-[(3-bromophenyl)methyl]-4-chloro-N-methylbut-2-en-1-amine
CID 77051571
3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417614
3-[(3-bromophenyl)methyl-methylamino]-1-(2-chlorophenyl)propan-1-one
CID 63493359
N-[(3-bromophenyl)methyl]-N-propylpropan-1-amine
CID 60684600
N-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine
CID 55182943

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-5-chloro-N-methylpentan-1-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-5-chloro-N-methylpentan-1-amine (CID 61416596) is N-[(3-bromophenyl)methyl]-5-chloro-N-methylpentan-1-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-5-chloro-N-methylpentan-1-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-5-chloro-N-methylpentan-1-amine is CN(CCCCCCl)Cc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-5-chloro-N-methylpentan-1-amine?
The InChIKey is KMYBEXPNHDJEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClN/c1-16(9-4-2-3-8-15)11-12-6-5-7-13(14)10-12/h5-7,10H,2-4,8-9,11H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-5-chloro-N-methylpentan-1-amine?
N-[(3-bromophenyl)methyl]-5-chloro-N-methylpentan-1-amine has a molecular weight of 304.66 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-5-chloro-N-methylpentan-1-amine is sourced from PubChem (CID 61416596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).