(1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride

C18H22ClNO — CID 171230797

IUPAC(1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride
SMILESC=CCC[C@H](N)c1ccc(OCc2ccccc2)cc1.Cl
InChIInChI=1S/C18H21NO.ClH/c1-2-3-9-18(19)16-10-12-17(13-11-16)20-14-15-7-5-4-6-8-15;/h2,4-8,10-13,18H,1,3,9,14,19H2;1H/t18-;/m0./s1
InChIKeySVUWSFIZXMRRRN-FERBBOLQSA-N
MW303.83 g/mol
LogP4.65
Rot. Bonds7

About (1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride

(1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride (PubChem CID 171230797) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is (1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride
PubChem CID171230797
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name(1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride
SMILESC=CCC[C@H](N)c1ccc(OCc2ccccc2)cc1.Cl
InChIInChI=1S/C18H21NO.ClH/c1-2-3-9-18(19)16-10-12-17(13-11-16)20-14-15-7-5-4-6-8-15;/h2,4-8,10-13,18H,1,3,9,14,19H2;1H/t18-;/m0./s1
InChIKeySVUWSFIZXMRRRN-FERBBOLQSA-N
XLogP4.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenylmethoxyphenyl)but-3-en-1-amine
CID 10944951
(1R)-1-(4-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171211160
(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171230781
(1R)-1-(4-phenylmethoxyphenyl)prop-2-en-1-amine
CID 171211164
(1S)-1-(4-ethoxyphenyl)pent-4-en-1-amine
CID 171220253
(1R)-1-(4-phenylmethoxyphenyl)hexan-1-amine;hydrochloride
CID 171211172
(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine
CID 171230780
1-(4-phenylmethoxyphenyl)propan-1-amine
CID 16795854
(1S)-2-cyclopropyl-1-(4-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171230778
4-[(1S)-1-aminopent-4-enyl]-N-benzylaniline;hydrochloride
CID 171221102
(1R)-3,3,3-trifluoro-1-(4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171211177
(1S)-3,3-difluoro-1-(4-phenylmethoxyphenyl)propan-1-amine
CID 171313225

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride (CID 171230797) is (1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride is C=CCC[C@H](N)c1ccc(OCc2ccccc2)cc1.Cl.
What is the InChIKey of (1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride?
The InChIKey is SVUWSFIZXMRRRN-FERBBOLQSA-N. The full InChI is InChI=1S/C18H21NO.ClH/c1-2-3-9-18(19)16-10-12-17(13-11-16)20-14-15-7-5-4-6-8-15;/h2,4-8,10-13,18H,1,3,9,14,19H2;1H/t18-;/m0./s1.
What are the key properties of (1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride?
(1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride has a molecular weight of 303.83 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride is sourced from PubChem (CID 171230797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).