1-N-[(2,4-dimethylphenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine

C16H28N2 — CID 115317239

IUPAC1-N-[(2,4-dimethylphenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine
SMILESCc1ccc(CN(C)CCC(N)C(C)C)c(C)c1
InChIInChI=1S/C16H28N2/c1-12(2)16(17)8-9-18(5)11-15-7-6-13(3)10-14(15)4/h6-7,10,12,16H,8-9,11,17H2,1-5H3
InChIKeyBMIXEUZWYAIDGD-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.11
Rot. Bonds6

About 1-N-[(2,4-dimethylphenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine

1-N-[(2,4-dimethylphenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine (PubChem CID 115317239) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-N-[(2,4-dimethylphenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine.

Molecular Properties

Compound Name1-N-[(2,4-dimethylphenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine
PubChem CID115317239
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name1-N-[(2,4-dimethylphenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine
SMILESCc1ccc(CN(C)CCC(N)C(C)C)c(C)c1
InChIInChI=1S/C16H28N2/c1-12(2)16(17)8-9-18(5)11-15-7-6-13(3)10-14(15)4/h6-7,10,12,16H,8-9,11,17H2,1-5H3
InChIKeyBMIXEUZWYAIDGD-UHFFFAOYSA-N
XLogP3.11
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(2,4-dimethylphenyl)-2-methylhexan-3-amine
CID 83927989
2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250371
1-N-[(2,4-difluorophenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine
CID 81490420
(2S)-2-amino-N-[(2,4-dimethylphenyl)methyl]-N,3-dimethylbutanamide
CID 61163337
1-N-[2-(2,4-dimethylphenyl)ethyl]-1-N-methylpropane-1,2-diamine
CID 115196905
(2R)-4-(2,4-dimethylphenyl)butan-2-amine
CID 95375920
4-[[(3-amino-4-methylpentyl)-methylamino]methyl]-3-chlorobenzamide
CID 102669347
1-N,4-dimethyl-1-N-[[2-(trifluoromethyl)phenyl]methyl]pentane-1,3-diamine
CID 81491313
1-N,4-dimethyl-1-N-[(2-methyl-3-nitrophenyl)methyl]pentane-1,3-diamine
CID 81491325
N-(3-amino-4-methylpentyl)-2-bromo-N,4-dimethylbenzenesulfonamide;hydrochloride
CID 119992368
[4-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 115213236
5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid
CID 115219079

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2,4-dimethylphenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine?
The IUPAC name of 1-N-[(2,4-dimethylphenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine (CID 115317239) is 1-N-[(2,4-dimethylphenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine.
What is the SMILES notation for 1-N-[(2,4-dimethylphenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine?
The canonical SMILES for 1-N-[(2,4-dimethylphenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine is Cc1ccc(CN(C)CCC(N)C(C)C)c(C)c1.
What is the InChIKey of 1-N-[(2,4-dimethylphenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine?
The InChIKey is BMIXEUZWYAIDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-12(2)16(17)8-9-18(5)11-15-7-6-13(3)10-14(15)4/h6-7,10,12,16H,8-9,11,17H2,1-5H3.
What are the key properties of 1-N-[(2,4-dimethylphenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine?
1-N-[(2,4-dimethylphenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2,4-dimethylphenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine is sourced from PubChem (CID 115317239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).