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

C17H30N2 — CID 114929647

IUPAC1-N-(3,3-dimethylbutan-2-yl)-1-N-methyl-4-phenylbutane-1,2-diamine
SMILESCC(N(C)CC(N)CCc1ccccc1)C(C)(C)C
InChIInChI=1S/C17H30N2/c1-14(17(2,3)4)19(5)13-16(18)12-11-15-9-7-6-8-10-15/h6-10,14,16H,11-13,18H2,1-5H3
InChIKeyOCVSYFKCRCMXCV-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.31
Rot. Bonds6

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

1-N-(3,3-dimethylbutan-2-yl)-1-N-methyl-4-phenylbutane-1,2-diamine (PubChem CID 114929647) has the molecular formula C17H30N2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 1-N-(3,3-dimethylbutan-2-yl)-1-N-methyl-4-phenylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-(3,3-dimethylbutan-2-yl)-1-N-methyl-4-phenylbutane-1,2-diamine
PubChem CID114929647
Molecular FormulaC17H30N2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Name1-N-(3,3-dimethylbutan-2-yl)-1-N-methyl-4-phenylbutane-1,2-diamine
SMILESCC(N(C)CC(N)CCc1ccccc1)C(C)(C)C
InChIInChI=1S/C17H30N2/c1-14(17(2,3)4)19(5)13-16(18)12-11-15-9-7-6-8-10-15/h6-10,14,16H,11-13,18H2,1-5H3
InChIKeyOCVSYFKCRCMXCV-UHFFFAOYSA-N
XLogP3.31
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,1-N-dimethyl-4-phenylbutane-1,2-diamine
CID 69151806
1-N-methyl-1-N-(3-methylbutyl)-4-phenylbutane-1,2-diamine
CID 114929591
N'-(3,3-dimethylbutan-2-yl)-N',2-dimethyl-1-phenylpropane-1,3-diamine
CID 62617394
(2S)-1-N-methoxy-1-N-(2-methylpropyl)-4-phenylbutane-1,2-diamine
CID 112737317
1-N-methyl-4-phenyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine
CID 114929811
[(3R)-3,4,4-trimethylpentyl]benzene
CID 101039673
N'-(3,3-dimethylbutan-2-yl)-N'-methyl-1-phenylpropane-1,3-diamine
CID 55090461
3-N,4,4-trimethyl-3-N-(2-phenylethyl)pentane-2,3-diamine
CID 65482929
1-N-cyclohexyl-1-N-methyl-4-phenylbutane-1,2-diamine
CID 114929489
(2S)-4-phenylbutan-2-amine
CID 6994564
1-[(2-methylpropan-2-yl)oxy]-4-phenylbutan-2-amine
CID 105094062
4-phenyl-1-N-propan-2-yl-1-N-prop-2-enylbutane-1,2-diamine
CID 114929825

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,3-dimethylbutan-2-yl)-1-N-methyl-4-phenylbutane-1,2-diamine?
The IUPAC name of 1-N-(3,3-dimethylbutan-2-yl)-1-N-methyl-4-phenylbutane-1,2-diamine (CID 114929647) is 1-N-(3,3-dimethylbutan-2-yl)-1-N-methyl-4-phenylbutane-1,2-diamine.
What is the SMILES notation for 1-N-(3,3-dimethylbutan-2-yl)-1-N-methyl-4-phenylbutane-1,2-diamine?
The canonical SMILES for 1-N-(3,3-dimethylbutan-2-yl)-1-N-methyl-4-phenylbutane-1,2-diamine is CC(N(C)CC(N)CCc1ccccc1)C(C)(C)C.
What is the InChIKey of 1-N-(3,3-dimethylbutan-2-yl)-1-N-methyl-4-phenylbutane-1,2-diamine?
The InChIKey is OCVSYFKCRCMXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2/c1-14(17(2,3)4)19(5)13-16(18)12-11-15-9-7-6-8-10-15/h6-10,14,16H,11-13,18H2,1-5H3.
What are the key properties of 1-N-(3,3-dimethylbutan-2-yl)-1-N-methyl-4-phenylbutane-1,2-diamine?
1-N-(3,3-dimethylbutan-2-yl)-1-N-methyl-4-phenylbutane-1,2-diamine has a molecular weight of 262.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,3-dimethylbutan-2-yl)-1-N-methyl-4-phenylbutane-1,2-diamine is sourced from PubChem (CID 114929647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).