1-N-[(4-pentylphenyl)methyl]-4-N-prop-1-en-2-ylbenzene-1,4-diamine

C21H28N2 — CID 138455661

IUPAC1-N-[(4-pentylphenyl)methyl]-4-N-prop-1-en-2-ylbenzene-1,4-diamine
SMILESC=C(C)Nc1ccc(NCc2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C21H28N2/c1-4-5-6-7-18-8-10-19(11-9-18)16-22-20-12-14-21(15-13-20)23-17(2)3/h8-15,22-23H,2,4-7,16H2,1,3H3
InChIKeySBHCIKKKZAPXPS-UHFFFAOYSA-N
MW308.47 g/mol
LogP5.98
Rot. Bonds9

About 1-N-[(4-pentylphenyl)methyl]-4-N-prop-1-en-2-ylbenzene-1,4-diamine

1-N-[(4-pentylphenyl)methyl]-4-N-prop-1-en-2-ylbenzene-1,4-diamine (PubChem CID 138455661) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-N-[(4-pentylphenyl)methyl]-4-N-prop-1-en-2-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(4-pentylphenyl)methyl]-4-N-prop-1-en-2-ylbenzene-1,4-diamine
PubChem CID138455661
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Name1-N-[(4-pentylphenyl)methyl]-4-N-prop-1-en-2-ylbenzene-1,4-diamine
SMILESC=C(C)Nc1ccc(NCc2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C21H28N2/c1-4-5-6-7-18-8-10-19(11-9-18)16-22-20-12-14-21(15-13-20)23-17(2)3/h8-15,22-23H,2,4-7,16H2,1,3H3
InChIKeySBHCIKKKZAPXPS-UHFFFAOYSA-N
XLogP5.98
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-dodecylphenyl)-2-methylprop-2-enamide
CID 58819798
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CID 62331325
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CID 59230081
N-ethyl-4-nonylaniline
CID 154108619
4-[(4-butylanilino)methyl]-2,6-dimethylphenol
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N-(2,2-dimethylpropyl)-4-pentylaniline
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CID 60685123
N-[4-[(4-butylphenyl)methylamino]phenyl]propane-2-sulfonamide
CID 24850159
1-N,4-N-bis(prop-1-en-2-yl)benzene-1,4-diamine
CID 134219544
N-(4-heptylphenyl)heptanamide
CID 101077737
4-[2-[4-(2-fluoropropan-2-yl)phenyl]ethyl]-N-prop-1-en-2-ylaniline
CID 143052053
3-chloro-2-[(4-pentylanilino)methyl]phenol
CID 114317906

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-pentylphenyl)methyl]-4-N-prop-1-en-2-ylbenzene-1,4-diamine?
The IUPAC name of 1-N-[(4-pentylphenyl)methyl]-4-N-prop-1-en-2-ylbenzene-1,4-diamine (CID 138455661) is 1-N-[(4-pentylphenyl)methyl]-4-N-prop-1-en-2-ylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(4-pentylphenyl)methyl]-4-N-prop-1-en-2-ylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[(4-pentylphenyl)methyl]-4-N-prop-1-en-2-ylbenzene-1,4-diamine is C=C(C)Nc1ccc(NCc2ccc(CCCCC)cc2)cc1.
What is the InChIKey of 1-N-[(4-pentylphenyl)methyl]-4-N-prop-1-en-2-ylbenzene-1,4-diamine?
The InChIKey is SBHCIKKKZAPXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2/c1-4-5-6-7-18-8-10-19(11-9-18)16-22-20-12-14-21(15-13-20)23-17(2)3/h8-15,22-23H,2,4-7,16H2,1,3H3.
What are the key properties of 1-N-[(4-pentylphenyl)methyl]-4-N-prop-1-en-2-ylbenzene-1,4-diamine?
1-N-[(4-pentylphenyl)methyl]-4-N-prop-1-en-2-ylbenzene-1,4-diamine has a molecular weight of 308.47 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-pentylphenyl)methyl]-4-N-prop-1-en-2-ylbenzene-1,4-diamine is sourced from PubChem (CID 138455661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).