N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine

C12H19BrN2 — CID 115201979

IUPACN'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine
SMILESCNCCCCNCc1cccc(Br)c1
InChIInChI=1S/C12H19BrN2/c1-14-7-2-3-8-15-10-11-5-4-6-12(13)9-11/h4-6,9,14-15H,2-3,7-8,10H2,1H3
InChIKeySQSRWPZJGMQQKH-UHFFFAOYSA-N
MW271.20 g/mol
LogP2.54
Rot. Bonds7

About N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine

N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine (PubChem CID 115201979) has the molecular formula C12H19BrN2 and a molecular weight of 271.20 g/mol. Its IUPAC name is N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine
PubChem CID115201979
Molecular FormulaC12H19BrN2
Molecular Weight271.20 g/mol
Exact Mass270.07
IUPAC NameN'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine
SMILESCNCCCCNCc1cccc(Br)c1
InChIInChI=1S/C12H19BrN2/c1-14-7-2-3-8-15-10-11-5-4-6-12(13)9-11/h4-6,9,14-15H,2-3,7-8,10H2,1H3
InChIKeySQSRWPZJGMQQKH-UHFFFAOYSA-N
XLogP2.54
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202154
N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923082
5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211575
N-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215009
4-[(3-bromophenyl)methylamino]butanoic acid
CID 18072613
5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol
CID 103859555
N-[(3-bromophenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
CID 17214537
N-[(3-bromophenyl)methyl]-5-chloro-4-methylpentan-1-amine
CID 106153014
2-[(3-bromophenyl)methylamino]ethanol;hydrochloride
CID 2960455
2-[(3-bromophenyl)methylamino]ethanol chloride
CID 53350733
N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine
CID 103033220
N-methyl-N'-[4-[[4-[[4-[4-(methylamino)butylamino]butylamino]methyl]phenyl]methylamino]butyl]butane-1,4-diamine
CID 71765356

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine?
The IUPAC name of N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine (CID 115201979) is N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine?
The canonical SMILES for N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine is CNCCCCNCc1cccc(Br)c1.
What is the InChIKey of N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine?
The InChIKey is SQSRWPZJGMQQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2/c1-14-7-2-3-8-15-10-11-5-4-6-12(13)9-11/h4-6,9,14-15H,2-3,7-8,10H2,1H3.
What are the key properties of N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine?
N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine has a molecular weight of 271.20 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine is sourced from PubChem (CID 115201979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).