N,N-dimethyl-1-phenylbut-3-en-2-amine;icos-1-ene;hydrochloride

C32H58ClN — CID 174760573

IUPACN,N-dimethyl-1-phenylbut-3-en-2-amine;icos-1-ene;hydrochloride
SMILESC=CC(Cc1ccccc1)N(C)C.C=CCCCCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C20H40.C12H17N.ClH/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-4-12(13(2)3)10-11-8-6-5-7-9-11;/h3H,1,4-20H2,2H3;4-9,12H,1,10H2,2-3H3;1H
InChIKeyCLPXIZABSRPCJP-UHFFFAOYSA-N
MW492.28 g/mol
LogP10.59
Rot. Bonds21

About N,N-dimethyl-1-phenylbut-3-en-2-amine;icos-1-ene;hydrochloride

N,N-dimethyl-1-phenylbut-3-en-2-amine;icos-1-ene;hydrochloride (PubChem CID 174760573) has the molecular formula C32H58ClN and a molecular weight of 492.28 g/mol. Its IUPAC name is N,N-dimethyl-1-phenylbut-3-en-2-amine;icos-1-ene;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-1-phenylbut-3-en-2-amine;icos-1-ene;hydrochloride
PubChem CID174760573
Molecular FormulaC32H58ClN
Molecular Weight492.28 g/mol
Exact Mass491.43
IUPAC NameN,N-dimethyl-1-phenylbut-3-en-2-amine;icos-1-ene;hydrochloride
SMILESC=CC(Cc1ccccc1)N(C)C.C=CCCCCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C20H40.C12H17N.ClH/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-4-12(13(2)3)10-11-8-6-5-7-9-11;/h3H,1,4-20H2,2H3;4-9,12H,1,10H2,2-3H3;1H
InChIKeyCLPXIZABSRPCJP-UHFFFAOYSA-N
XLogP10.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.28
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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hept-1-ene;styrene
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non-1-ene
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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-phenylbut-3-en-2-amine;icos-1-ene;hydrochloride?
The IUPAC name of N,N-dimethyl-1-phenylbut-3-en-2-amine;icos-1-ene;hydrochloride (CID 174760573) is N,N-dimethyl-1-phenylbut-3-en-2-amine;icos-1-ene;hydrochloride.
What is the SMILES notation for N,N-dimethyl-1-phenylbut-3-en-2-amine;icos-1-ene;hydrochloride?
The canonical SMILES for N,N-dimethyl-1-phenylbut-3-en-2-amine;icos-1-ene;hydrochloride is C=CC(Cc1ccccc1)N(C)C.C=CCCCCCCCCCCCCCCCCCC.Cl.
What is the InChIKey of N,N-dimethyl-1-phenylbut-3-en-2-amine;icos-1-ene;hydrochloride?
The InChIKey is CLPXIZABSRPCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40.C12H17N.ClH/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-4-12(13(2)3)10-11-8-6-5-7-9-11;/h3H,1,4-20H2,2H3;4-9,12H,1,10H2,2-3H3;1H.
What are the key properties of N,N-dimethyl-1-phenylbut-3-en-2-amine;icos-1-ene;hydrochloride?
N,N-dimethyl-1-phenylbut-3-en-2-amine;icos-1-ene;hydrochloride has a molecular weight of 492.28 g/mol, XLogP of 10.59, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-phenylbut-3-en-2-amine;icos-1-ene;hydrochloride is sourced from PubChem (CID 174760573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).