2,2-dimethyl-N-[(2,3,4-trimethylphenyl)methyl]butane-1,4-diamine

C16H28N2 — CID 115204464

IUPAC2,2-dimethyl-N-[(2,3,4-trimethylphenyl)methyl]butane-1,4-diamine
SMILESCc1ccc(CNCC(C)(C)CCN)c(C)c1C
InChIInChI=1S/C16H28N2/c1-12-6-7-15(14(3)13(12)2)10-18-11-16(4,5)8-9-17/h6-7,18H,8-11,17H2,1-5H3
InChIKeyIHFILVDQMJBVNI-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.08
Rot. Bonds6

About 2,2-dimethyl-N-[(2,3,4-trimethylphenyl)methyl]butane-1,4-diamine

2,2-dimethyl-N-[(2,3,4-trimethylphenyl)methyl]butane-1,4-diamine (PubChem CID 115204464) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(2,3,4-trimethylphenyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound Name2,2-dimethyl-N-[(2,3,4-trimethylphenyl)methyl]butane-1,4-diamine
PubChem CID115204464
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name2,2-dimethyl-N-[(2,3,4-trimethylphenyl)methyl]butane-1,4-diamine
SMILESCc1ccc(CNCC(C)(C)CCN)c(C)c1C
InChIInChI=1S/C16H28N2/c1-12-6-7-15(14(3)13(12)2)10-18-11-16(4,5)8-9-17/h6-7,18H,8-11,17H2,1-5H3
InChIKeyIHFILVDQMJBVNI-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,5-dimethylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204385
N'-[(2,3,4-trimethylphenyl)methyl]methanediamine
CID 115225803
N-[(2-methoxy-4,5-dimethylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204410
1-amino-3-[(2,3,4-trimethylphenyl)methylamino]propan-2-ol
CID 115121441
[(2,3,4-trimethylphenyl)methylamino]methanethiol
CID 115228002
N-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204388
N-(1-benzofuran-3-ylmethyl)-2,2-dimethylbutane-1,4-diamine
CID 115204462
2-methyl-1-N-[2-(2,3,4-trimethylphenyl)ethyl]propane-1,2-diamine
CID 115136210
2-propan-2-yl-N'-[(2,3,4-trimethylphenyl)methyl]propane-1,3-diamine
CID 115252515
N-(3,3-dimethylbutyl)-2,2-dimethylbutane-1,4-diamine
CID 115204534
N-[2-(2,4-difluorophenyl)ethyl]-2,2-dimethylbutane-1,4-diamine
CID 115204562
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-1-(2,3,4-trimethylphenyl)methanamine
CID 115249465

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(2,3,4-trimethylphenyl)methyl]butane-1,4-diamine?
The IUPAC name of 2,2-dimethyl-N-[(2,3,4-trimethylphenyl)methyl]butane-1,4-diamine (CID 115204464) is 2,2-dimethyl-N-[(2,3,4-trimethylphenyl)methyl]butane-1,4-diamine.
What is the SMILES notation for 2,2-dimethyl-N-[(2,3,4-trimethylphenyl)methyl]butane-1,4-diamine?
The canonical SMILES for 2,2-dimethyl-N-[(2,3,4-trimethylphenyl)methyl]butane-1,4-diamine is Cc1ccc(CNCC(C)(C)CCN)c(C)c1C.
What is the InChIKey of 2,2-dimethyl-N-[(2,3,4-trimethylphenyl)methyl]butane-1,4-diamine?
The InChIKey is IHFILVDQMJBVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-12-6-7-15(14(3)13(12)2)10-18-11-16(4,5)8-9-17/h6-7,18H,8-11,17H2,1-5H3.
What are the key properties of 2,2-dimethyl-N-[(2,3,4-trimethylphenyl)methyl]butane-1,4-diamine?
2,2-dimethyl-N-[(2,3,4-trimethylphenyl)methyl]butane-1,4-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(2,3,4-trimethylphenyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 115204464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).