cyclopropylmethanamine;5-[[(1S)-1-(4-methylphenyl)ethyl]amino]sulfanylpentan-1-amine

C18H33N3S — CID 142360077

IUPACcyclopropylmethanamine;5-[[(1S)-1-(4-methylphenyl)ethyl]amino]sulfanylpentan-1-amine
SMILESCc1ccc([C@H](C)NSCCCCCN)cc1.NCC1CC1
InChIInChI=1S/C14H24N2S.C4H9N/c1-12-6-8-14(9-7-12)13(2)16-17-11-5-3-4-10-15;5-3-4-1-2-4/h6-9,13,16H,3-5,10-11,15H2,1-2H3;4H,1-3,5H2/t13-;/m0./s1
InChIKeyWDHYCTJWUHFEFH-ZOWNYOTGSA-N
MW323.55 g/mol
LogP3.78
Rot. Bonds9

About cyclopropylmethanamine;5-[[(1S)-1-(4-methylphenyl)ethyl]amino]sulfanylpentan-1-amine

cyclopropylmethanamine;5-[[(1S)-1-(4-methylphenyl)ethyl]amino]sulfanylpentan-1-amine (PubChem CID 142360077) has the molecular formula C18H33N3S and a molecular weight of 323.55 g/mol. Its IUPAC name is cyclopropylmethanamine;5-[[(1S)-1-(4-methylphenyl)ethyl]amino]sulfanylpentan-1-amine.

Molecular Properties

Compound Namecyclopropylmethanamine;5-[[(1S)-1-(4-methylphenyl)ethyl]amino]sulfanylpentan-1-amine
PubChem CID142360077
Molecular FormulaC18H33N3S
Molecular Weight323.55 g/mol
Exact Mass323.24
IUPAC Namecyclopropylmethanamine;5-[[(1S)-1-(4-methylphenyl)ethyl]amino]sulfanylpentan-1-amine
SMILESCc1ccc([C@H](C)NSCCCCCN)cc1.NCC1CC1
InChIInChI=1S/C14H24N2S.C4H9N/c1-12-6-8-14(9-7-12)13(2)16-17-11-5-3-4-10-15;5-3-4-1-2-4/h6-9,13,16H,3-5,10-11,15H2,1-2H3;4H,1-3,5H2/t13-;/m0./s1
InChIKeyWDHYCTJWUHFEFH-ZOWNYOTGSA-N
XLogP3.78
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.55
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethanamine;5-[[(1S)-1-(4-methylphenyl)ethyl]amino]sulfanylpentan-1-amine?
The IUPAC name of cyclopropylmethanamine;5-[[(1S)-1-(4-methylphenyl)ethyl]amino]sulfanylpentan-1-amine (CID 142360077) is cyclopropylmethanamine;5-[[(1S)-1-(4-methylphenyl)ethyl]amino]sulfanylpentan-1-amine.
What is the SMILES notation for cyclopropylmethanamine;5-[[(1S)-1-(4-methylphenyl)ethyl]amino]sulfanylpentan-1-amine?
The canonical SMILES for cyclopropylmethanamine;5-[[(1S)-1-(4-methylphenyl)ethyl]amino]sulfanylpentan-1-amine is Cc1ccc([C@H](C)NSCCCCCN)cc1.NCC1CC1.
What is the InChIKey of cyclopropylmethanamine;5-[[(1S)-1-(4-methylphenyl)ethyl]amino]sulfanylpentan-1-amine?
The InChIKey is WDHYCTJWUHFEFH-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H24N2S.C4H9N/c1-12-6-8-14(9-7-12)13(2)16-17-11-5-3-4-10-15;5-3-4-1-2-4/h6-9,13,16H,3-5,10-11,15H2,1-2H3;4H,1-3,5H2/t13-;/m0./s1.
What are the key properties of cyclopropylmethanamine;5-[[(1S)-1-(4-methylphenyl)ethyl]amino]sulfanylpentan-1-amine?
cyclopropylmethanamine;5-[[(1S)-1-(4-methylphenyl)ethyl]amino]sulfanylpentan-1-amine has a molecular weight of 323.55 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethanamine;5-[[(1S)-1-(4-methylphenyl)ethyl]amino]sulfanylpentan-1-amine is sourced from PubChem (CID 142360077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).