4-[(1S)-1-aminopent-4-enyl]-N-benzylaniline;hydrochloride

C18H23ClN2 — CID 171221102

IUPAC4-[(1S)-1-aminopent-4-enyl]-N-benzylaniline;hydrochloride
SMILESC=CCC[C@H](N)c1ccc(NCc2ccccc2)cc1.Cl
InChIInChI=1S/C18H22N2.ClH/c1-2-3-9-18(19)16-10-12-17(13-11-16)20-14-15-7-5-4-6-8-15;/h2,4-8,10-13,18,20H,1,3,9,14,19H2;1H/t18-;/m0./s1
InChIKeyABEUGXXYZKZNDA-FERBBOLQSA-N
MW302.85 g/mol
LogP4.69
Rot. Bonds7

About 4-[(1S)-1-aminopent-4-enyl]-N-benzylaniline;hydrochloride

4-[(1S)-1-aminopent-4-enyl]-N-benzylaniline;hydrochloride (PubChem CID 171221102) has the molecular formula C18H23ClN2 and a molecular weight of 302.85 g/mol. Its IUPAC name is 4-[(1S)-1-aminopent-4-enyl]-N-benzylaniline;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-aminopent-4-enyl]-N-benzylaniline;hydrochloride
PubChem CID171221102
Molecular FormulaC18H23ClN2
Molecular Weight302.85 g/mol
Exact Mass302.15
IUPAC Name4-[(1S)-1-aminopent-4-enyl]-N-benzylaniline;hydrochloride
SMILESC=CCC[C@H](N)c1ccc(NCc2ccccc2)cc1.Cl
InChIInChI=1S/C18H22N2.ClH/c1-2-3-9-18(19)16-10-12-17(13-11-16)20-14-15-7-5-4-6-8-15;/h2,4-8,10-13,18,20H,1,3,9,14,19H2;1H/t18-;/m0./s1
InChIKeyABEUGXXYZKZNDA-FERBBOLQSA-N
XLogP4.69
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-1-aminobutyl]-N-benzylaniline;hydrochloride
CID 171201534
4-[(1S)-1-amino-3-fluoropropyl]-N-benzylaniline
CID 171221087
(2S)-2-amino-2-[4-(benzylamino)phenyl]ethanol;hydrochloride
CID 171201573
4-[(1R)-1-aminohexyl]-N-benzylaniline
CID 171201539
(1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride
CID 171230797
(1R,2S)-1-amino-1-[4-(benzylamino)phenyl]propan-2-ol;hydrochloride
CID 171261462
(1S,2R)-1-amino-1-[4-(benzylamino)phenyl]propan-2-ol;hydrochloride
CID 171267147
(1R)-1-(4-ethylphenyl)pent-4-en-1-amine
CID 171211235
(1S)-1-(4-tert-butylphenyl)pent-4-en-1-amine
CID 171221408
4-[(1S)-1-aminopent-4-enyl]phenol
CID 171217735
(2R)-N-benzylhex-5-en-2-amine
CID 97107585
4-[(S)-amino(cyclopropyl)methyl]-N-benzylaniline
CID 171221091

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminopent-4-enyl]-N-benzylaniline;hydrochloride?
The IUPAC name of 4-[(1S)-1-aminopent-4-enyl]-N-benzylaniline;hydrochloride (CID 171221102) is 4-[(1S)-1-aminopent-4-enyl]-N-benzylaniline;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-aminopent-4-enyl]-N-benzylaniline;hydrochloride?
The canonical SMILES for 4-[(1S)-1-aminopent-4-enyl]-N-benzylaniline;hydrochloride is C=CCC[C@H](N)c1ccc(NCc2ccccc2)cc1.Cl.
What is the InChIKey of 4-[(1S)-1-aminopent-4-enyl]-N-benzylaniline;hydrochloride?
The InChIKey is ABEUGXXYZKZNDA-FERBBOLQSA-N. The full InChI is InChI=1S/C18H22N2.ClH/c1-2-3-9-18(19)16-10-12-17(13-11-16)20-14-15-7-5-4-6-8-15;/h2,4-8,10-13,18,20H,1,3,9,14,19H2;1H/t18-;/m0./s1.
What are the key properties of 4-[(1S)-1-aminopent-4-enyl]-N-benzylaniline;hydrochloride?
4-[(1S)-1-aminopent-4-enyl]-N-benzylaniline;hydrochloride has a molecular weight of 302.85 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminopent-4-enyl]-N-benzylaniline;hydrochloride is sourced from PubChem (CID 171221102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).