N-[2-[2-butyl-5-[(1E)-3-methylbuta-1,3-dienyl]indol-1-yl]ethyl]propan-2-amine

C22H32N2 — CID 143424522

IUPACN-[2-[2-butyl-5-[(1E)-3-methylbuta-1,3-dienyl]indol-1-yl]ethyl]propan-2-amine
SMILESC=C(C)/C=C/c1ccc2c(c1)cc(CCCC)n2CCNC(C)C
InChIInChI=1S/C22H32N2/c1-6-7-8-21-16-20-15-19(10-9-17(2)3)11-12-22(20)24(21)14-13-23-18(4)5/h9-12,15-16,18,23H,2,6-8,13-14H2,1,3-5H3/b10-9+
InChIKeyXVGVIAXHEFKZEQ-MDZDMXLPSA-N
MW324.51 g/mol
LogP5.57
Rot. Bonds9

About N-[2-[2-butyl-5-[(1E)-3-methylbuta-1,3-dienyl]indol-1-yl]ethyl]propan-2-amine

N-[2-[2-butyl-5-[(1E)-3-methylbuta-1,3-dienyl]indol-1-yl]ethyl]propan-2-amine (PubChem CID 143424522) has the molecular formula C22H32N2 and a molecular weight of 324.51 g/mol. Its IUPAC name is N-[2-[2-butyl-5-[(1E)-3-methylbuta-1,3-dienyl]indol-1-yl]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[2-butyl-5-[(1E)-3-methylbuta-1,3-dienyl]indol-1-yl]ethyl]propan-2-amine
PubChem CID143424522
Molecular FormulaC22H32N2
Molecular Weight324.51 g/mol
Exact Mass324.26
IUPAC NameN-[2-[2-butyl-5-[(1E)-3-methylbuta-1,3-dienyl]indol-1-yl]ethyl]propan-2-amine
SMILESC=C(C)/C=C/c1ccc2c(c1)cc(CCCC)n2CCNC(C)C
InChIInChI=1S/C22H32N2/c1-6-7-8-21-16-20-15-19(10-9-17(2)3)11-12-22(20)24(21)14-13-23-18(4)5/h9-12,15-16,18,23H,2,6-8,13-14H2,1,3-5H3/b10-9+
InChIKeyXVGVIAXHEFKZEQ-MDZDMXLPSA-N
XLogP5.57
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[2-butyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363247
methyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363348
(E)-3-[2-butyl-1-[3-(propan-2-ylamino)propyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;bis(2,2,2-trifluoroacetic acid)
CID 53364054
N-hydroxy-3-[2-(2-methylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enamide
CID 73231737
2-ethyl-6-[(1E)-3-methylbuta-1,3-dienyl]naphthalene
CID 145390100
(Z)-3-methylidene-5-[3-methyl-1-[2-(propan-2-ylamino)ethyl]indol-2-yl]pent-4-en-2-one
CID 143973294
4-(4-butylphenyl)-N-propan-2-ylbutan-1-amine
CID 65305422
1-nonyl-2-propylindole
CID 19869956
N-hydroxy-3-[1-[2-(methylamino)ethyl]-2-non-6-enylbenzimidazol-5-yl]prop-2-enamide
CID 73231899
N-[(E)-3-[2-hex-3-enyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-1-enyl]hydroxylamine
CID 151041266
methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363799
2-(3-hex-1-enylphenyl)-N-[2-(propan-2-ylamino)ethyl]propanamide
CID 67174206

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-butyl-5-[(1E)-3-methylbuta-1,3-dienyl]indol-1-yl]ethyl]propan-2-amine?
The IUPAC name of N-[2-[2-butyl-5-[(1E)-3-methylbuta-1,3-dienyl]indol-1-yl]ethyl]propan-2-amine (CID 143424522) is N-[2-[2-butyl-5-[(1E)-3-methylbuta-1,3-dienyl]indol-1-yl]ethyl]propan-2-amine.
What is the SMILES notation for N-[2-[2-butyl-5-[(1E)-3-methylbuta-1,3-dienyl]indol-1-yl]ethyl]propan-2-amine?
The canonical SMILES for N-[2-[2-butyl-5-[(1E)-3-methylbuta-1,3-dienyl]indol-1-yl]ethyl]propan-2-amine is C=C(C)/C=C/c1ccc2c(c1)cc(CCCC)n2CCNC(C)C.
What is the InChIKey of N-[2-[2-butyl-5-[(1E)-3-methylbuta-1,3-dienyl]indol-1-yl]ethyl]propan-2-amine?
The InChIKey is XVGVIAXHEFKZEQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H32N2/c1-6-7-8-21-16-20-15-19(10-9-17(2)3)11-12-22(20)24(21)14-13-23-18(4)5/h9-12,15-16,18,23H,2,6-8,13-14H2,1,3-5H3/b10-9+.
What are the key properties of N-[2-[2-butyl-5-[(1E)-3-methylbuta-1,3-dienyl]indol-1-yl]ethyl]propan-2-amine?
N-[2-[2-butyl-5-[(1E)-3-methylbuta-1,3-dienyl]indol-1-yl]ethyl]propan-2-amine has a molecular weight of 324.51 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-butyl-5-[(1E)-3-methylbuta-1,3-dienyl]indol-1-yl]ethyl]propan-2-amine is sourced from PubChem (CID 143424522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).