(E)-1-[4-(1-aminoethyl)phenyl]-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine

C18H30N2OS — CID 142978499

IUPAC(E)-1-[4-(1-aminoethyl)phenyl]-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine
SMILESCC(C)CC(/C=C/c1ccc(C(C)N)cc1)NCCCSO
InChIInChI=1S/C18H30N2OS/c1-14(2)13-18(20-11-4-12-22-21)10-7-16-5-8-17(9-6-16)15(3)19/h5-10,14-15,18,20-21H,4,11-13,19H2,1-3H3/b10-7+
InChIKeyNPKZUPNOSKEKNM-JXMROGBWSA-N
MW322.52 g/mol
LogP4.32
Rot. Bonds10

About (E)-1-[4-(1-aminoethyl)phenyl]-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine

(E)-1-[4-(1-aminoethyl)phenyl]-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine (PubChem CID 142978499) has the molecular formula C18H30N2OS and a molecular weight of 322.52 g/mol. Its IUPAC name is (E)-1-[4-(1-aminoethyl)phenyl]-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine.

Molecular Properties

Compound Name(E)-1-[4-(1-aminoethyl)phenyl]-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine
PubChem CID142978499
Molecular FormulaC18H30N2OS
Molecular Weight322.52 g/mol
Exact Mass322.21
IUPAC Name(E)-1-[4-(1-aminoethyl)phenyl]-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine
SMILESCC(C)CC(/C=C/c1ccc(C(C)N)cc1)NCCCSO
InChIInChI=1S/C18H30N2OS/c1-14(2)13-18(20-11-4-12-22-21)10-7-16-5-8-17(9-6-16)15(3)19/h5-10,14-15,18,20-21H,4,11-13,19H2,1-3H3/b10-7+
InChIKeyNPKZUPNOSKEKNM-JXMROGBWSA-N
XLogP4.32
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1-aminoethyl)phenyl]-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine?
The IUPAC name of (E)-1-[4-(1-aminoethyl)phenyl]-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine (CID 142978499) is (E)-1-[4-(1-aminoethyl)phenyl]-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine.
What is the SMILES notation for (E)-1-[4-(1-aminoethyl)phenyl]-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine?
The canonical SMILES for (E)-1-[4-(1-aminoethyl)phenyl]-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine is CC(C)CC(/C=C/c1ccc(C(C)N)cc1)NCCCSO.
What is the InChIKey of (E)-1-[4-(1-aminoethyl)phenyl]-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine?
The InChIKey is NPKZUPNOSKEKNM-JXMROGBWSA-N. The full InChI is InChI=1S/C18H30N2OS/c1-14(2)13-18(20-11-4-12-22-21)10-7-16-5-8-17(9-6-16)15(3)19/h5-10,14-15,18,20-21H,4,11-13,19H2,1-3H3/b10-7+.
What are the key properties of (E)-1-[4-(1-aminoethyl)phenyl]-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine?
(E)-1-[4-(1-aminoethyl)phenyl]-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine has a molecular weight of 322.52 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(1-aminoethyl)phenyl]-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine is sourced from PubChem (CID 142978499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).