N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(4-methylphenyl)-N-propylbut-3-en-2-amine

C21H29N — CID 135130009

IUPACN-(cyclohexa-1,5-dien-1-ylmethyl)-3-(4-methylphenyl)-N-propylbut-3-en-2-amine
SMILESC=C(c1ccc(C)cc1)C(C)N(CCC)CC1=CCCC=C1
InChIInChI=1S/C21H29N/c1-5-15-22(16-20-9-7-6-8-10-20)19(4)18(3)21-13-11-17(2)12-14-21/h7,9-14,19H,3,5-6,8,15-16H2,1-2,4H3
InChIKeyPFVXOECZDHLGPM-UHFFFAOYSA-N
MW295.47 g/mol
LogP5.39
Rot. Bonds7

About N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(4-methylphenyl)-N-propylbut-3-en-2-amine

N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(4-methylphenyl)-N-propylbut-3-en-2-amine (PubChem CID 135130009) has the molecular formula C21H29N and a molecular weight of 295.47 g/mol. Its IUPAC name is N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(4-methylphenyl)-N-propylbut-3-en-2-amine.

Molecular Properties

Compound NameN-(cyclohexa-1,5-dien-1-ylmethyl)-3-(4-methylphenyl)-N-propylbut-3-en-2-amine
PubChem CID135130009
Molecular FormulaC21H29N
Molecular Weight295.47 g/mol
Exact Mass295.23
IUPAC NameN-(cyclohexa-1,5-dien-1-ylmethyl)-3-(4-methylphenyl)-N-propylbut-3-en-2-amine
SMILESC=C(c1ccc(C)cc1)C(C)N(CCC)CC1=CCCC=C1
InChIInChI=1S/C21H29N/c1-5-15-22(16-20-9-7-6-8-10-20)19(4)18(3)21-13-11-17(2)12-14-21/h7,9-14,19H,3,5-6,8,15-16H2,1-2,4H3
InChIKeyPFVXOECZDHLGPM-UHFFFAOYSA-N
XLogP5.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.47
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(4-methylphenyl)-N-propylbut-3-en-2-amine?
The IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(4-methylphenyl)-N-propylbut-3-en-2-amine (CID 135130009) is N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(4-methylphenyl)-N-propylbut-3-en-2-amine.
What is the SMILES notation for N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(4-methylphenyl)-N-propylbut-3-en-2-amine?
The canonical SMILES for N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(4-methylphenyl)-N-propylbut-3-en-2-amine is C=C(c1ccc(C)cc1)C(C)N(CCC)CC1=CCCC=C1.
What is the InChIKey of N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(4-methylphenyl)-N-propylbut-3-en-2-amine?
The InChIKey is PFVXOECZDHLGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N/c1-5-15-22(16-20-9-7-6-8-10-20)19(4)18(3)21-13-11-17(2)12-14-21/h7,9-14,19H,3,5-6,8,15-16H2,1-2,4H3.
What are the key properties of N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(4-methylphenyl)-N-propylbut-3-en-2-amine?
N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(4-methylphenyl)-N-propylbut-3-en-2-amine has a molecular weight of 295.47 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(4-methylphenyl)-N-propylbut-3-en-2-amine is sourced from PubChem (CID 135130009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).