(2S)-1-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-N-[(1-methylimidazol-2-yl)methyl]butane-1,2-diamine

C16H32N4 — CID 58012713

IUPAC(2S)-1-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-N-[(1-methylimidazol-2-yl)methyl]butane-1,2-diamine
SMILESCC(C)[C@@H](CN[C@H](C)C(C)(C)C)NCc1nccn1C
InChIInChI=1S/C16H32N4/c1-12(2)14(10-18-13(3)16(4,5)6)19-11-15-17-8-9-20(15)7/h8-9,12-14,18-19H,10-11H2,1-7H3/t13-,14-/m1/s1
InChIKeyAXMXCODNPMGVQB-ZIAGYGMSSA-N
MW280.46 g/mol
LogP2.56
Rot. Bonds7

About (2S)-1-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-N-[(1-methylimidazol-2-yl)methyl]butane-1,2-diamine

(2S)-1-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-N-[(1-methylimidazol-2-yl)methyl]butane-1,2-diamine (PubChem CID 58012713) has the molecular formula C16H32N4 and a molecular weight of 280.46 g/mol. Its IUPAC name is (2S)-1-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-N-[(1-methylimidazol-2-yl)methyl]butane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-N-[(1-methylimidazol-2-yl)methyl]butane-1,2-diamine
PubChem CID58012713
Molecular FormulaC16H32N4
Molecular Weight280.46 g/mol
Exact Mass280.26
IUPAC Name(2S)-1-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-N-[(1-methylimidazol-2-yl)methyl]butane-1,2-diamine
SMILESCC(C)[C@@H](CN[C@H](C)C(C)(C)C)NCc1nccn1C
InChIInChI=1S/C16H32N4/c1-12(2)14(10-18-13(3)16(4,5)6)19-11-15-17-8-9-20(15)7/h8-9,12-14,18-19H,10-11H2,1-7H3/t13-,14-/m1/s1
InChIKeyAXMXCODNPMGVQB-ZIAGYGMSSA-N
XLogP2.56
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]butanamide
CID 58012732
(2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-[(1-methylimidazol-2-yl)methylamino]butanethioamide
CID 58012772
2,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butan-1-amine
CID 64570643
N-[(1-methylimidazol-2-yl)methyl]pentan-3-amine
CID 43088152
3-[(1-methylimidazol-2-yl)methylamino]butanenitrile
CID 63296004
N-(2-methylbutan-2-yl)-2-[(1-methylimidazol-2-yl)methylamino]propanamide
CID 63295598
3,3-dimethyl-2-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylbutan-1-amine
CID 114531574
(1S)-1-cyclopentyl-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 81386227
2,2-difluoro-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 63296087
(1S)-1-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 81347675
N-ethyl-2-[(1-methylimidazol-2-yl)methylamino]propanamide
CID 60696120
2-amino-3,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 76994588

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-N-[(1-methylimidazol-2-yl)methyl]butane-1,2-diamine?
The IUPAC name of (2S)-1-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-N-[(1-methylimidazol-2-yl)methyl]butane-1,2-diamine (CID 58012713) is (2S)-1-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-N-[(1-methylimidazol-2-yl)methyl]butane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-N-[(1-methylimidazol-2-yl)methyl]butane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-N-[(1-methylimidazol-2-yl)methyl]butane-1,2-diamine is CC(C)[C@@H](CN[C@H](C)C(C)(C)C)NCc1nccn1C.
What is the InChIKey of (2S)-1-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-N-[(1-methylimidazol-2-yl)methyl]butane-1,2-diamine?
The InChIKey is AXMXCODNPMGVQB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H32N4/c1-12(2)14(10-18-13(3)16(4,5)6)19-11-15-17-8-9-20(15)7/h8-9,12-14,18-19H,10-11H2,1-7H3/t13-,14-/m1/s1.
What are the key properties of (2S)-1-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-N-[(1-methylimidazol-2-yl)methyl]butane-1,2-diamine?
(2S)-1-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-N-[(1-methylimidazol-2-yl)methyl]butane-1,2-diamine has a molecular weight of 280.46 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-2-N-[(1-methylimidazol-2-yl)methyl]butane-1,2-diamine is sourced from PubChem (CID 58012713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).