(E)-N-(2-methylpropyl)-4-[3-(2-methylpropyl)phenyl]but-3-en-1-amine

C18H29N — CID 116546333

IUPAC(E)-N-(2-methylpropyl)-4-[3-(2-methylpropyl)phenyl]but-3-en-1-amine
SMILESCC(C)CNCC/C=C/c1cccc(CC(C)C)c1
InChIInChI=1S/C18H29N/c1-15(2)12-18-10-7-9-17(13-18)8-5-6-11-19-14-16(3)4/h5,7-10,13,15-16,19H,6,11-12,14H2,1-4H3/b8-5+
InChIKeyBRGRZJQOTULELV-VMPITWQZSA-N
MW259.44 g/mol
LogP4.53
Rot. Bonds8

About (E)-N-(2-methylpropyl)-4-[3-(2-methylpropyl)phenyl]but-3-en-1-amine

(E)-N-(2-methylpropyl)-4-[3-(2-methylpropyl)phenyl]but-3-en-1-amine (PubChem CID 116546333) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is (E)-N-(2-methylpropyl)-4-[3-(2-methylpropyl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-(2-methylpropyl)-4-[3-(2-methylpropyl)phenyl]but-3-en-1-amine
PubChem CID116546333
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Name(E)-N-(2-methylpropyl)-4-[3-(2-methylpropyl)phenyl]but-3-en-1-amine
SMILESCC(C)CNCC/C=C/c1cccc(CC(C)C)c1
InChIInChI=1S/C18H29N/c1-15(2)12-18-10-7-9-17(13-18)8-5-6-11-19-14-16(3)4/h5,7-10,13,15-16,19H,6,11-12,14H2,1-4H3/b8-5+
InChIKeyBRGRZJQOTULELV-VMPITWQZSA-N
XLogP4.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-methylpropyl)-4-[3-(2-methylpropyl)phenyl]but-3-en-1-amine?
The IUPAC name of (E)-N-(2-methylpropyl)-4-[3-(2-methylpropyl)phenyl]but-3-en-1-amine (CID 116546333) is (E)-N-(2-methylpropyl)-4-[3-(2-methylpropyl)phenyl]but-3-en-1-amine.
What is the SMILES notation for (E)-N-(2-methylpropyl)-4-[3-(2-methylpropyl)phenyl]but-3-en-1-amine?
The canonical SMILES for (E)-N-(2-methylpropyl)-4-[3-(2-methylpropyl)phenyl]but-3-en-1-amine is CC(C)CNCC/C=C/c1cccc(CC(C)C)c1.
What is the InChIKey of (E)-N-(2-methylpropyl)-4-[3-(2-methylpropyl)phenyl]but-3-en-1-amine?
The InChIKey is BRGRZJQOTULELV-VMPITWQZSA-N. The full InChI is InChI=1S/C18H29N/c1-15(2)12-18-10-7-9-17(13-18)8-5-6-11-19-14-16(3)4/h5,7-10,13,15-16,19H,6,11-12,14H2,1-4H3/b8-5+.
What are the key properties of (E)-N-(2-methylpropyl)-4-[3-(2-methylpropyl)phenyl]but-3-en-1-amine?
(E)-N-(2-methylpropyl)-4-[3-(2-methylpropyl)phenyl]but-3-en-1-amine has a molecular weight of 259.44 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-methylpropyl)-4-[3-(2-methylpropyl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 116546333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).