N-(3-methyl-1-phenylbut-3-enyl)-N-pent-4-enylaniline

C22H27N — CID 102510383

IUPACN-(3-methyl-1-phenylbut-3-enyl)-N-pent-4-enylaniline
SMILESC=CCCCN(c1ccccc1)C(CC(=C)C)c1ccccc1
InChIInChI=1S/C22H27N/c1-4-5-12-17-23(21-15-10-7-11-16-21)22(18-19(2)3)20-13-8-6-9-14-20/h4,6-11,13-16,22H,1-2,5,12,17-18H2,3H3
InChIKeyVWZNKTDXLVZXBZ-UHFFFAOYSA-N
MW305.47 g/mol
LogP6.17
Rot. Bonds9

About N-(3-methyl-1-phenylbut-3-enyl)-N-pent-4-enylaniline

N-(3-methyl-1-phenylbut-3-enyl)-N-pent-4-enylaniline (PubChem CID 102510383) has the molecular formula C22H27N and a molecular weight of 305.47 g/mol. Its IUPAC name is N-(3-methyl-1-phenylbut-3-enyl)-N-pent-4-enylaniline.

Molecular Properties

Compound NameN-(3-methyl-1-phenylbut-3-enyl)-N-pent-4-enylaniline
PubChem CID102510383
Molecular FormulaC22H27N
Molecular Weight305.47 g/mol
Exact Mass305.21
IUPAC NameN-(3-methyl-1-phenylbut-3-enyl)-N-pent-4-enylaniline
SMILESC=CCCCN(c1ccccc1)C(CC(=C)C)c1ccccc1
InChIInChI=1S/C22H27N/c1-4-5-12-17-23(21-15-10-7-11-16-21)22(18-19(2)3)20-13-8-6-9-14-20/h4,6-11,13-16,22H,1-2,5,12,17-18H2,3H3
InChIKeyVWZNKTDXLVZXBZ-UHFFFAOYSA-N
XLogP6.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.47
LogP ≤ 56.17
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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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-phenylbut-3-enyl)-N-pent-4-enylaniline?
The IUPAC name of N-(3-methyl-1-phenylbut-3-enyl)-N-pent-4-enylaniline (CID 102510383) is N-(3-methyl-1-phenylbut-3-enyl)-N-pent-4-enylaniline.
What is the SMILES notation for N-(3-methyl-1-phenylbut-3-enyl)-N-pent-4-enylaniline?
The canonical SMILES for N-(3-methyl-1-phenylbut-3-enyl)-N-pent-4-enylaniline is C=CCCCN(c1ccccc1)C(CC(=C)C)c1ccccc1.
What is the InChIKey of N-(3-methyl-1-phenylbut-3-enyl)-N-pent-4-enylaniline?
The InChIKey is VWZNKTDXLVZXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N/c1-4-5-12-17-23(21-15-10-7-11-16-21)22(18-19(2)3)20-13-8-6-9-14-20/h4,6-11,13-16,22H,1-2,5,12,17-18H2,3H3.
What are the key properties of N-(3-methyl-1-phenylbut-3-enyl)-N-pent-4-enylaniline?
N-(3-methyl-1-phenylbut-3-enyl)-N-pent-4-enylaniline has a molecular weight of 305.47 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-phenylbut-3-enyl)-N-pent-4-enylaniline is sourced from PubChem (CID 102510383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).