1-N-methyl-1-N-(3-methylbutyl)-4-phenylbutane-1,2-diamine

C16H28N2 — CID 114929591

IUPAC1-N-methyl-1-N-(3-methylbutyl)-4-phenylbutane-1,2-diamine
SMILESCC(C)CCN(C)CC(N)CCc1ccccc1
InChIInChI=1S/C16H28N2/c1-14(2)11-12-18(3)13-16(17)10-9-15-7-5-4-6-8-15/h4-8,14,16H,9-13,17H2,1-3H3
InChIKeyFUZYXICDTOWTBG-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.92
Rot. Bonds8

About 1-N-methyl-1-N-(3-methylbutyl)-4-phenylbutane-1,2-diamine

1-N-methyl-1-N-(3-methylbutyl)-4-phenylbutane-1,2-diamine (PubChem CID 114929591) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-N-methyl-1-N-(3-methylbutyl)-4-phenylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-(3-methylbutyl)-4-phenylbutane-1,2-diamine
PubChem CID114929591
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name1-N-methyl-1-N-(3-methylbutyl)-4-phenylbutane-1,2-diamine
SMILESCC(C)CCN(C)CC(N)CCc1ccccc1
InChIInChI=1S/C16H28N2/c1-14(2)11-12-18(3)13-16(17)10-9-15-7-5-4-6-8-15/h4-8,14,16H,9-13,17H2,1-3H3
InChIKeyFUZYXICDTOWTBG-UHFFFAOYSA-N
XLogP2.92
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-methyl-4-phenyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine
CID 114929811
1-N,1-N-dimethyl-4-phenylbutane-1,2-diamine
CID 69151806
1-N-(3,3-dimethylbutan-2-yl)-1-N-methyl-4-phenylbutane-1,2-diamine
CID 114929647
(2S)-1-N-methoxy-1-N-(2-methylpropyl)-4-phenylbutane-1,2-diamine
CID 112737317
1-N-methyl-1-N-(2-phenylethyl)butane-1,3-diamine
CID 65488739
1-N-[(3-bromophenyl)methyl]-1-N-methyl-4-phenylbutane-1,2-diamine
CID 114929581
1-N-methyl-4-phenyl-1-N-(thiophen-2-ylmethyl)butane-1,2-diamine
CID 114929524
(3R)-1-phenylhexan-3-amine
CID 66612996
5-phenylpentane-1,3-diamine
CID 68702978
4-phenyl-1-N-propyl-1-N-prop-2-ynylbutane-1,2-diamine
CID 114929822
1-N-cyclohexyl-1-N-methyl-4-phenylbutane-1,2-diamine
CID 114929489
ethene;3-methylbutylbenzene
CID 145421013

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-(3-methylbutyl)-4-phenylbutane-1,2-diamine?
The IUPAC name of 1-N-methyl-1-N-(3-methylbutyl)-4-phenylbutane-1,2-diamine (CID 114929591) is 1-N-methyl-1-N-(3-methylbutyl)-4-phenylbutane-1,2-diamine.
What is the SMILES notation for 1-N-methyl-1-N-(3-methylbutyl)-4-phenylbutane-1,2-diamine?
The canonical SMILES for 1-N-methyl-1-N-(3-methylbutyl)-4-phenylbutane-1,2-diamine is CC(C)CCN(C)CC(N)CCc1ccccc1.
What is the InChIKey of 1-N-methyl-1-N-(3-methylbutyl)-4-phenylbutane-1,2-diamine?
The InChIKey is FUZYXICDTOWTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-14(2)11-12-18(3)13-16(17)10-9-15-7-5-4-6-8-15/h4-8,14,16H,9-13,17H2,1-3H3.
What are the key properties of 1-N-methyl-1-N-(3-methylbutyl)-4-phenylbutane-1,2-diamine?
1-N-methyl-1-N-(3-methylbutyl)-4-phenylbutane-1,2-diamine has a molecular weight of 248.41 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-(3-methylbutyl)-4-phenylbutane-1,2-diamine is sourced from PubChem (CID 114929591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).