(3S)-4-(2,4-dimethylphenyl)butane-1,3-diamine

C12H20N2 — CID 162376806

IUPAC(3S)-4-(2,4-dimethylphenyl)butane-1,3-diamine
SMILESCc1ccc(C[C@H](N)CCN)c(C)c1
InChIInChI=1S/C12H20N2/c1-9-3-4-11(10(2)7-9)8-12(14)5-6-13/h3-4,7,12H,5-6,8,13-14H2,1-2H3/t12-/m1/s1
InChIKeyQDXUBABJPILNQU-GFCCVEGCSA-N
MW192.31 g/mol
LogP1.52
Rot. Bonds4

About (3S)-4-(2,4-dimethylphenyl)butane-1,3-diamine

(3S)-4-(2,4-dimethylphenyl)butane-1,3-diamine (PubChem CID 162376806) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is (3S)-4-(2,4-dimethylphenyl)butane-1,3-diamine.

Molecular Properties

Compound Name(3S)-4-(2,4-dimethylphenyl)butane-1,3-diamine
PubChem CID162376806
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name(3S)-4-(2,4-dimethylphenyl)butane-1,3-diamine
SMILESCc1ccc(C[C@H](N)CCN)c(C)c1
InChIInChI=1S/C12H20N2/c1-9-3-4-11(10(2)7-9)8-12(14)5-6-13/h3-4,7,12H,5-6,8,13-14H2,1-2H3/t12-/m1/s1
InChIKeyQDXUBABJPILNQU-GFCCVEGCSA-N
XLogP1.52
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-(2,4-dimethylphenyl)propan-1-ol;hydrochloride
CID 131885660
1-(2,4-dimethylphenyl)propan-2-amine
CID 541870
(3R)-3-amino-4-(2,4-dimethylphenyl)butanamide
CID 168863362
(2R)-4-(2,4-dimethylphenyl)butan-2-amine
CID 95375920
(2,4-dimethylphenyl)methanamine;propane
CID 143780972
1-(2,5-dimethylphenyl)propane-1,3-diamine
CID 116932732
methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
CID 91978759
ethyl 2-amino-3-(2,4-dimethylphenyl)propanoate
CID 4031511
1-(2,5-dimethylphenyl)hex-5-yn-2-amine
CID 115859627
2-(aminomethyl)-4-(2,4-dimethylphenyl)-3-methylbutan-1-ol
CID 83928000
12-(2,4-dimethylphenyl)dodecan-1-amine
CID 70565754
7-(2-methylphenyl)heptane-1,6-diamine
CID 154389351

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2,4-dimethylphenyl)butane-1,3-diamine?
The IUPAC name of (3S)-4-(2,4-dimethylphenyl)butane-1,3-diamine (CID 162376806) is (3S)-4-(2,4-dimethylphenyl)butane-1,3-diamine.
What is the SMILES notation for (3S)-4-(2,4-dimethylphenyl)butane-1,3-diamine?
The canonical SMILES for (3S)-4-(2,4-dimethylphenyl)butane-1,3-diamine is Cc1ccc(C[C@H](N)CCN)c(C)c1.
What is the InChIKey of (3S)-4-(2,4-dimethylphenyl)butane-1,3-diamine?
The InChIKey is QDXUBABJPILNQU-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H20N2/c1-9-3-4-11(10(2)7-9)8-12(14)5-6-13/h3-4,7,12H,5-6,8,13-14H2,1-2H3/t12-/m1/s1.
What are the key properties of (3S)-4-(2,4-dimethylphenyl)butane-1,3-diamine?
(3S)-4-(2,4-dimethylphenyl)butane-1,3-diamine has a molecular weight of 192.31 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2,4-dimethylphenyl)butane-1,3-diamine is sourced from PubChem (CID 162376806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).