(2S)-3-methyl-2-N-phenylbutane-1,2-diamine

C11H18N2 — CID 25323651

IUPAC(2S)-3-methyl-2-N-phenylbutane-1,2-diamine
SMILESCC(C)[C@@H](CN)Nc1ccccc1
InChIInChI=1S/C11H18N2/c1-9(2)11(8-12)13-10-6-4-3-5-7-10/h3-7,9,11,13H,8,12H2,1-2H3/t11-/m1/s1
InChIKeyAMOLXIHWDNPJRW-LLVKDONJSA-N
MW178.28 g/mol
LogP2.08
Rot. Bonds4

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

(2S)-3-methyl-2-N-phenylbutane-1,2-diamine (PubChem CID 25323651) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is (2S)-3-methyl-2-N-phenylbutane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-methyl-2-N-phenylbutane-1,2-diamine
PubChem CID25323651
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name(2S)-3-methyl-2-N-phenylbutane-1,2-diamine
SMILESCC(C)[C@@H](CN)Nc1ccccc1
InChIInChI=1S/C11H18N2/c1-9(2)11(8-12)13-10-6-4-3-5-7-10/h3-7,9,11,13H,8,12H2,1-2H3/t11-/m1/s1
InChIKeyAMOLXIHWDNPJRW-LLVKDONJSA-N
XLogP2.08
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-N-pyridin-4-ylbutane-1,2-diamine
CID 65192390
2-N-(3-bromophenyl)-3-methylbutane-1,2-diamine
CID 65377898
2-N-(4-butan-2-ylphenyl)-3-methylbutane-1,2-diamine
CID 115137874
2-[(1-amino-3-methylbutan-2-yl)amino]phenol
CID 105448271
2-(2-anilino-3-methylbutyl)guanidine;hydroiodide
CID 110915972
2-N-(3,4-difluorophenyl)-3-methylbutane-1,2-diamine
CID 115137890
methyl 3-anilino-4-methylpentanoate
CID 86003942
2-N-(4-fluoro-3-methylphenyl)-3-methylbutane-1,2-diamine
CID 115137867
2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine
CID 104776446
N-(1-amino-3-methylbutan-2-yl)benzamide
CID 65191008
3-methyl-2-N-(3,4,5-trimethoxyphenyl)butane-1,2-diamine
CID 115137960
3-methyl-2-N-(6-methyl-2-pyridinyl)butane-1,2-diamine
CID 65192341

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-N-phenylbutane-1,2-diamine?
The IUPAC name of (2S)-3-methyl-2-N-phenylbutane-1,2-diamine (CID 25323651) is (2S)-3-methyl-2-N-phenylbutane-1,2-diamine.
What is the SMILES notation for (2S)-3-methyl-2-N-phenylbutane-1,2-diamine?
The canonical SMILES for (2S)-3-methyl-2-N-phenylbutane-1,2-diamine is CC(C)[C@@H](CN)Nc1ccccc1.
What is the InChIKey of (2S)-3-methyl-2-N-phenylbutane-1,2-diamine?
The InChIKey is AMOLXIHWDNPJRW-LLVKDONJSA-N. The full InChI is InChI=1S/C11H18N2/c1-9(2)11(8-12)13-10-6-4-3-5-7-10/h3-7,9,11,13H,8,12H2,1-2H3/t11-/m1/s1.
What are the key properties of (2S)-3-methyl-2-N-phenylbutane-1,2-diamine?
(2S)-3-methyl-2-N-phenylbutane-1,2-diamine has a molecular weight of 178.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-N-phenylbutane-1,2-diamine is sourced from PubChem (CID 25323651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).