1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine

C16H23N3S — CID 114929723

IUPAC1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine
SMILESCc1csc(CCNCC(N)CCc2ccccc2)n1
InChIInChI=1S/C16H23N3S/c1-13-12-20-16(19-13)9-10-18-11-15(17)8-7-14-5-3-2-4-6-14/h2-6,12,15,18H,7-11,17H2,1H3
InChIKeyPPMBSYCSYYRKGB-UHFFFAOYSA-N
MW289.45 g/mol
LogP2.54
Rot. Bonds8

About 1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine

1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine (PubChem CID 114929723) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine
PubChem CID114929723
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine
SMILESCc1csc(CCNCC(N)CCc2ccccc2)n1
InChIInChI=1S/C16H23N3S/c1-13-12-20-16(19-13)9-10-18-11-15(17)8-7-14-5-3-2-4-6-14/h2-6,12,15,18H,7-11,17H2,1H3
InChIKeyPPMBSYCSYYRKGB-UHFFFAOYSA-N
XLogP2.54
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutane-1,2-diamine
CID 114929622
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenylbutan-1-amine
CID 63242419
2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 62735021
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-phenylethanesulfonamide
CID 110739268
2-amino-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutanamide
CID 114927077
3,3-dimethyl-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butane-1,2-diamine
CID 112555997
2-(4-methyl-1,3-thiazol-2-yl)ethylhydrazine
CID 105220758
2-amino-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-phenylacetamide
CID 55175614
4-(3-methylphenyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butan-2-amine
CID 63238721
N-[(4-methylphenyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 55027046
N-methyl-1-(4-methyl-1,3-thiazol-2-yl)-5-phenylpentan-2-amine
CID 62795679
2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]acetic acid
CID 82103146

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine?
The IUPAC name of 1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine (CID 114929723) is 1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine.
What is the SMILES notation for 1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine?
The canonical SMILES for 1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine is Cc1csc(CCNCC(N)CCc2ccccc2)n1.
What is the InChIKey of 1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine?
The InChIKey is PPMBSYCSYYRKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-13-12-20-16(19-13)9-10-18-11-15(17)8-7-14-5-3-2-4-6-14/h2-6,12,15,18H,7-11,17H2,1H3.
What are the key properties of 1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine?
1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine has a molecular weight of 289.45 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine is sourced from PubChem (CID 114929723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).