N-[(4-bromo-3-methylphenyl)methyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine

C16H25BrN2 — CID 66472639

IUPACN-[(4-bromo-3-methylphenyl)methyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
SMILESCc1cc(CNCCN(C)C2CCCC2)ccc1Br
InChIInChI=1S/C16H25BrN2/c1-13-11-14(7-8-16(13)17)12-18-9-10-19(2)15-5-3-4-6-15/h7-8,11,15,18H,3-6,9-10,12H2,1-2H3
InChIKeyGSPBEUOJDAHGAO-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.72
Rot. Bonds6

About N-[(4-bromo-3-methylphenyl)methyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine

N-[(4-bromo-3-methylphenyl)methyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine (PubChem CID 66472639) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
PubChem CID66472639
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
SMILESCc1cc(CNCCN(C)C2CCCC2)ccc1Br
InChIInChI=1S/C16H25BrN2/c1-13-11-14(7-8-16(13)17)12-18-9-10-19(2)15-5-3-4-6-15/h7-8,11,15,18H,3-6,9-10,12H2,1-2H3
InChIKeyGSPBEUOJDAHGAO-UHFFFAOYSA-N
XLogP3.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-cyclopentyl-N-[[4-(dimethylamino)phenyl]methyl]-N'-methylethane-1,2-diamine
CID 63314701
5-[[2-[cyclopentyl(methyl)amino]ethylamino]methyl]-2-methoxyphenol
CID 63315050
N'-cyclopropyl-N-[(4-ethylphenyl)methyl]-N'-methylethane-1,2-diamine
CID 62977559
N'-cyclohexyl-N-[(3,5-dimethylphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 63451944
1-[[(4-bromo-3-methylphenyl)methylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 79175035
N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62975741
4-[[2-[cyclopentyl(methyl)amino]ethylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77027875
N-[(4-bromo-3-methylphenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 66472811
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-cycloheptylethanamine
CID 81392983
N-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 66472783
2-[[2-[cyclopentyl(methyl)amino]ethylamino]methyl]-6-methylphenol
CID 112554689
2-[[2-[cyclopentyl(methyl)amino]ethylamino]methyl]phenol
CID 63314661

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine (CID 66472639) is N-[(4-bromo-3-methylphenyl)methyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine is Cc1cc(CNCCN(C)C2CCCC2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine?
The InChIKey is GSPBEUOJDAHGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-13-11-14(7-8-16(13)17)12-18-9-10-19(2)15-5-3-4-6-15/h7-8,11,15,18H,3-6,9-10,12H2,1-2H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine?
N-[(4-bromo-3-methylphenyl)methyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine has a molecular weight of 325.29 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 66472639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).