3-methyl-1-N-[2-methyl-2-(4-methylphenyl)propyl]butane-1,3-diamine

C16H28N2 — CID 115200921

IUPAC3-methyl-1-N-[2-methyl-2-(4-methylphenyl)propyl]butane-1,3-diamine
SMILESCc1ccc(C(C)(C)CNCCC(C)(C)N)cc1
InChIInChI=1S/C16H28N2/c1-13-6-8-14(9-7-13)15(2,3)12-18-11-10-16(4,5)17/h6-9,18H,10-12,17H2,1-5H3
InChIKeyVARQVSLMJJTGQA-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.99
Rot. Bonds6

About 3-methyl-1-N-[2-methyl-2-(4-methylphenyl)propyl]butane-1,3-diamine

3-methyl-1-N-[2-methyl-2-(4-methylphenyl)propyl]butane-1,3-diamine (PubChem CID 115200921) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 3-methyl-1-N-[2-methyl-2-(4-methylphenyl)propyl]butane-1,3-diamine.

Molecular Properties

Compound Name3-methyl-1-N-[2-methyl-2-(4-methylphenyl)propyl]butane-1,3-diamine
PubChem CID115200921
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name3-methyl-1-N-[2-methyl-2-(4-methylphenyl)propyl]butane-1,3-diamine
SMILESCc1ccc(C(C)(C)CNCCC(C)(C)N)cc1
InChIInChI=1S/C16H28N2/c1-13-6-8-14(9-7-13)15(2,3)12-18-11-10-16(4,5)17/h6-9,18H,10-12,17H2,1-5H3
InChIKeyVARQVSLMJJTGQA-UHFFFAOYSA-N
XLogP2.99
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.99
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

1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine
CID 115200923
3-methyl-1-N-(2-methyl-2-pyridin-4-ylpropyl)butane-1,3-diamine
CID 115200944
N-(3-chloropropyl)-2-methyl-2-(4-methylphenyl)propan-1-amine
CID 115216004
1-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylpentane-1,4-diamine
CID 115205521
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile
CID 115232104
2,4-dimethyl-4-(4-methylphenyl)pentan-2-amine
CID 71251464
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid
CID 115218819
N-tert-butyl-2-methyl-2-(4-methylphenyl)propan-1-amine
CID 62595544
2-methyl-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid
CID 115220963
N'-[2-(4-bromophenyl)-2-methylpropyl]-2,2-dimethylbutane-1,4-diamine
CID 115205088
N'-[2-methyl-2-(4-methylphenyl)propyl]-2-propan-2-ylpropane-1,3-diamine
CID 115252631
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-methyl-2-(4-methylphenyl)propan-1-amine
CID 115249649

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-N-[2-methyl-2-(4-methylphenyl)propyl]butane-1,3-diamine?
The IUPAC name of 3-methyl-1-N-[2-methyl-2-(4-methylphenyl)propyl]butane-1,3-diamine (CID 115200921) is 3-methyl-1-N-[2-methyl-2-(4-methylphenyl)propyl]butane-1,3-diamine.
What is the SMILES notation for 3-methyl-1-N-[2-methyl-2-(4-methylphenyl)propyl]butane-1,3-diamine?
The canonical SMILES for 3-methyl-1-N-[2-methyl-2-(4-methylphenyl)propyl]butane-1,3-diamine is Cc1ccc(C(C)(C)CNCCC(C)(C)N)cc1.
What is the InChIKey of 3-methyl-1-N-[2-methyl-2-(4-methylphenyl)propyl]butane-1,3-diamine?
The InChIKey is VARQVSLMJJTGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-13-6-8-14(9-7-13)15(2,3)12-18-11-10-16(4,5)17/h6-9,18H,10-12,17H2,1-5H3.
What are the key properties of 3-methyl-1-N-[2-methyl-2-(4-methylphenyl)propyl]butane-1,3-diamine?
3-methyl-1-N-[2-methyl-2-(4-methylphenyl)propyl]butane-1,3-diamine has a molecular weight of 248.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N-[2-methyl-2-(4-methylphenyl)propyl]butane-1,3-diamine is sourced from PubChem (CID 115200921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).