N-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine

C16H28N2 — CID 115202535

IUPACN-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine
SMILESCCC(C)c1ccc(CNCC(C)CCN)cc1
InChIInChI=1S/C16H28N2/c1-4-14(3)16-7-5-15(6-8-16)12-18-11-13(2)9-10-17/h5-8,13-14,18H,4,9-12,17H2,1-3H3
InChIKeySMMQYGSQUPQLSW-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.27
Rot. Bonds8

About N-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine

N-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine (PubChem CID 115202535) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine
PubChem CID115202535
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine
SMILESCCC(C)c1ccc(CNCC(C)CCN)cc1
InChIInChI=1S/C16H28N2/c1-4-14(3)16-7-5-15(6-8-16)12-18-11-13(2)9-10-17/h5-8,13-14,18H,4,9-12,17H2,1-3H3
InChIKeySMMQYGSQUPQLSW-UHFFFAOYSA-N
XLogP3.27
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-[(4-propan-2-ylphenyl)methyl]butane-1,4-diamine
CID 115202512
N'-[(4-butan-2-ylphenyl)methyl]ethane-1,2-diamine
CID 115195281
N'-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115203171
2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254458
N'-[(4-butan-2-ylphenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201902
N'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine
CID 115198540
1-[[(4-butan-2-ylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245245
3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
CID 117040444
N-ethyl-2-methylbutane-1,4-diamine
CID 79001608
N-[(4-ethylphenyl)methyl]-2-phenylpropan-1-amine
CID 43079999
N-[(4-methoxyphenyl)methyl]-2-methylbutan-1-amine
CID 43201033
4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline
CID 43230048

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine?
The IUPAC name of N-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine (CID 115202535) is N-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine.
What is the SMILES notation for N-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine?
The canonical SMILES for N-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine is CCC(C)c1ccc(CNCC(C)CCN)cc1.
What is the InChIKey of N-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine?
The InChIKey is SMMQYGSQUPQLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-4-14(3)16-7-5-15(6-8-16)12-18-11-13(2)9-10-17/h5-8,13-14,18H,4,9-12,17H2,1-3H3.
What are the key properties of N-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine?
N-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine is sourced from PubChem (CID 115202535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).