(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride

C19H24ClNO2 — CID 171210412

IUPAC(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1ccc(OCc2ccccc2)c(OCC)c1.Cl
InChIInChI=1S/C19H23NO2.ClH/c1-3-8-17(20)16-11-12-18(19(13-16)21-4-2)22-14-15-9-6-5-7-10-15;/h3,5-7,9-13,17H,1,4,8,14,20H2,2H3;1H/t17-;/m1./s1
InChIKeyANZCSILBXRNRQN-UNTBIKODSA-N
MW333.86 g/mol
LogP4.66
Rot. Bonds8

About (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride

(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride (PubChem CID 171210412) has the molecular formula C19H24ClNO2 and a molecular weight of 333.86 g/mol. Its IUPAC name is (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride
PubChem CID171210412
Molecular FormulaC19H24ClNO2
Molecular Weight333.86 g/mol
Exact Mass333.15
IUPAC Name(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1ccc(OCc2ccccc2)c(OCC)c1.Cl
InChIInChI=1S/C19H23NO2.ClH/c1-3-8-17(20)16-11-12-18(19(13-16)21-4-2)22-14-15-9-6-5-7-10-15;/h3,5-7,9-13,17H,1,4,8,14,20H2,2H3;1H/t17-;/m1./s1
InChIKeyANZCSILBXRNRQN-UNTBIKODSA-N
XLogP4.66
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171210406
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-amine
CID 171230009
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
CID 171230016
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171210418
(2S)-2-amino-2-(3-ethoxy-4-phenylmethoxyphenyl)ethanol
CID 66515702
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171230019
(4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171230057
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313199
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine
CID 171230001
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 171230054
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171243156

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride (CID 171210412) is (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride is C=CC[C@@H](N)c1ccc(OCc2ccccc2)c(OCC)c1.Cl.
What is the InChIKey of (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride?
The InChIKey is ANZCSILBXRNRQN-UNTBIKODSA-N. The full InChI is InChI=1S/C19H23NO2.ClH/c1-3-8-17(20)16-11-12-18(19(13-16)21-4-2)22-14-15-9-6-5-7-10-15;/h3,5-7,9-13,17H,1,4,8,14,20H2,2H3;1H/t17-;/m1./s1.
What are the key properties of (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride?
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride has a molecular weight of 333.86 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171210412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).