4-methyl-2-N-[2-(naphthalen-2-ylsulfanylamino)ethyl]pentane-1,2-diamine

C18H27N3S — CID 145307793

IUPAC4-methyl-2-N-[2-(naphthalen-2-ylsulfanylamino)ethyl]pentane-1,2-diamine
SMILESCC(C)CC(CN)NCCNSc1ccc2ccccc2c1
InChIInChI=1S/C18H27N3S/c1-14(2)11-17(13-19)20-9-10-21-22-18-8-7-15-5-3-4-6-16(15)12-18/h3-8,12,14,17,20-21H,9-11,13,19H2,1-2H3
InChIKeyMKNAGOBNENQOCJ-UHFFFAOYSA-N
MW317.50 g/mol
LogP3.40
Rot. Bonds9

About 4-methyl-2-N-[2-(naphthalen-2-ylsulfanylamino)ethyl]pentane-1,2-diamine

4-methyl-2-N-[2-(naphthalen-2-ylsulfanylamino)ethyl]pentane-1,2-diamine (PubChem CID 145307793) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 4-methyl-2-N-[2-(naphthalen-2-ylsulfanylamino)ethyl]pentane-1,2-diamine.

Molecular Properties

Compound Name4-methyl-2-N-[2-(naphthalen-2-ylsulfanylamino)ethyl]pentane-1,2-diamine
PubChem CID145307793
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC Name4-methyl-2-N-[2-(naphthalen-2-ylsulfanylamino)ethyl]pentane-1,2-diamine
SMILESCC(C)CC(CN)NCCNSc1ccc2ccccc2c1
InChIInChI=1S/C18H27N3S/c1-14(2)11-17(13-19)20-9-10-21-22-18-8-7-15-5-3-4-6-16(15)12-18/h3-8,12,14,17,20-21H,9-11,13,19H2,1-2H3
InChIKeyMKNAGOBNENQOCJ-UHFFFAOYSA-N
XLogP3.40
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-amino-4-methylpentan-2-yl)amino]-3-(naphthalen-2-ylsulfanylamino)butan-1-ol
CID 129117782
N'-[2-(naphthalen-2-ylsulfanylamino)ethyl]ethane-1,2-diamine;propane
CID 145307768
N-(2,6-dimethylheptan-4-yl)naphthalen-2-amine
CID 43680210
1-naphthalen-2-ylsulfanyl-N-propylpentan-2-amine
CID 64648095
2-N-(2-naphthalen-2-ylethyl)propane-1,2-diamine
CID 113407203
1-naphthalen-2-ylsulfanyl-N-propylpropan-2-amine
CID 64648859
4-methyl-N-(1-naphthalen-2-ylethyl)pentan-2-amine
CID 43371937
N-(1-amino-4-methylpentan-2-yl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119585558
1-(4-naphthalen-2-ylsulfanylphenyl)propan-2-amine
CID 63819331
N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 119588609
N-(1-amino-4-methylpentan-2-yl)-2-(1-benzofuran-2-yl)propanamide
CID 119587111
(1R)-3-methyl-1-naphthalen-2-ylbutan-1-amine;hydrochloride
CID 171201317

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-N-[2-(naphthalen-2-ylsulfanylamino)ethyl]pentane-1,2-diamine?
The IUPAC name of 4-methyl-2-N-[2-(naphthalen-2-ylsulfanylamino)ethyl]pentane-1,2-diamine (CID 145307793) is 4-methyl-2-N-[2-(naphthalen-2-ylsulfanylamino)ethyl]pentane-1,2-diamine.
What is the SMILES notation for 4-methyl-2-N-[2-(naphthalen-2-ylsulfanylamino)ethyl]pentane-1,2-diamine?
The canonical SMILES for 4-methyl-2-N-[2-(naphthalen-2-ylsulfanylamino)ethyl]pentane-1,2-diamine is CC(C)CC(CN)NCCNSc1ccc2ccccc2c1.
What is the InChIKey of 4-methyl-2-N-[2-(naphthalen-2-ylsulfanylamino)ethyl]pentane-1,2-diamine?
The InChIKey is MKNAGOBNENQOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3S/c1-14(2)11-17(13-19)20-9-10-21-22-18-8-7-15-5-3-4-6-16(15)12-18/h3-8,12,14,17,20-21H,9-11,13,19H2,1-2H3.
What are the key properties of 4-methyl-2-N-[2-(naphthalen-2-ylsulfanylamino)ethyl]pentane-1,2-diamine?
4-methyl-2-N-[2-(naphthalen-2-ylsulfanylamino)ethyl]pentane-1,2-diamine has a molecular weight of 317.50 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-N-[2-(naphthalen-2-ylsulfanylamino)ethyl]pentane-1,2-diamine is sourced from PubChem (CID 145307793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).