(3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine

C12H20N2S — CID 58080194

IUPAC(3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine
SMILESCN(C)CC[C@@H](N)CSc1ccccc1
InChIInChI=1S/C12H20N2S/c1-14(2)9-8-11(13)10-15-12-6-4-3-5-7-12/h3-7,11H,8-10,13H2,1-2H3/t11-/m1/s1
InChIKeyAMNYAHNHKFYZOU-LLVKDONJSA-N
MW224.37 g/mol
LogP2.06
Rot. Bonds6

About (3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine

(3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine (PubChem CID 58080194) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is (3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine.

Molecular Properties

Compound Name(3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine
PubChem CID58080194
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name(3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine
SMILESCN(C)CC[C@@H](N)CSc1ccccc1
InChIInChI=1S/C12H20N2S/c1-14(2)9-8-11(13)10-15-12-6-4-3-5-7-12/h3-7,11H,8-10,13H2,1-2H3/t11-/m1/s1
InChIKeyAMNYAHNHKFYZOU-LLVKDONJSA-N
XLogP2.06
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine
CID 77220691
(3R)-1-N,1-N-bis(2-methoxyethyl)-4-phenylsulfanylbutane-1,3-diamine
CID 141202422
N-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine
CID 66723752
1-phenylsulfanylbutan-2-amine
CID 24973194
4-methyl-1-phenylsulfanylpentan-2-amine
CID 65142507
5-phenyl-1-phenylsulfanylpentan-2-amine
CID 65141833
N',N'-dimethyl-1-phenylpropane-1,3-diamine
CID 25248080
4-(4-methoxyphenyl)-1-phenylsulfanylbutan-2-amine
CID 65444591
(2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine
CID 67251233
1-phenylsulfanylhex-4-yn-2-amine
CID 65141839
1-ethoxy-3-phenylsulfanylpropan-2-amine
CID 79573957
(3R)-1-N-(2-fluoroethyl)-4-phenylsulfanylbutane-1,3-diamine
CID 87257708

Frequently Asked Questions

What is the IUPAC name of (3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine?
The IUPAC name of (3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine (CID 58080194) is (3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine.
What is the SMILES notation for (3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine?
The canonical SMILES for (3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine is CN(C)CC[C@@H](N)CSc1ccccc1.
What is the InChIKey of (3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine?
The InChIKey is AMNYAHNHKFYZOU-LLVKDONJSA-N. The full InChI is InChI=1S/C12H20N2S/c1-14(2)9-8-11(13)10-15-12-6-4-3-5-7-12/h3-7,11H,8-10,13H2,1-2H3/t11-/m1/s1.
What are the key properties of (3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine?
(3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine has a molecular weight of 224.37 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine is sourced from PubChem (CID 58080194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).