3-butoxy-N-[(E)-3-phenylprop-2-enyl]propan-1-amine;hydrochloride

C16H26ClNO — CID 17206554

IUPAC3-butoxy-N-[(E)-3-phenylprop-2-enyl]propan-1-amine;hydrochloride
SMILESCCCCOCCCNC/C=C/c1ccccc1.Cl
InChIInChI=1S/C16H25NO.ClH/c1-2-3-14-18-15-8-13-17-12-7-11-16-9-5-4-6-10-16;/h4-7,9-11,17H,2-3,8,12-15H2,1H3;1H/b11-7+;
InChIKeyQRNUVIASTPHCRU-RVDQCCQOSA-N
MW283.84 g/mol
LogP3.92
Rot. Bonds10

About 3-butoxy-N-[(E)-3-phenylprop-2-enyl]propan-1-amine;hydrochloride

3-butoxy-N-[(E)-3-phenylprop-2-enyl]propan-1-amine;hydrochloride (PubChem CID 17206554) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is 3-butoxy-N-[(E)-3-phenylprop-2-enyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-butoxy-N-[(E)-3-phenylprop-2-enyl]propan-1-amine;hydrochloride
PubChem CID17206554
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC Name3-butoxy-N-[(E)-3-phenylprop-2-enyl]propan-1-amine;hydrochloride
SMILESCCCCOCCCNC/C=C/c1ccccc1.Cl
InChIInChI=1S/C16H25NO.ClH/c1-2-3-14-18-15-8-13-17-12-7-11-16-9-5-4-6-10-16;/h4-7,9-11,17H,2-3,8,12-15H2,1H3;1H/b11-7+;
InChIKeyQRNUVIASTPHCRU-RVDQCCQOSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dibutyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine;dihydrochloride
CID 17214509
N-ethyl-3-(3-phenylprop-2-enoxy)propan-1-amine
CID 76943842
N',N'-diethyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine
CID 17214982
N'-(3-phenylprop-2-enyl)propane-1,3-diamine
CID 76940305
N-[2-(3-phenylprop-2-enoxy)ethyl]hexan-1-amine
CID 76946619
N',N'-dimethyl-N-[(Z)-3-phenylprop-2-enyl]propane-1,3-diamine
CID 93072425
3-(4-butoxyphenyl)-N-ethylprop-2-en-1-amine
CID 79348223
3-butoxypropyl-bis[(E)-3-phenylprop-2-enyl]azanium
CID 7323709
N-ethyl-4-(3-phenylprop-2-enoxy)butan-1-amine
CID 76943814
N-[3-(4-fluorophenyl)prop-2-enyl]butan-1-amine
CID 171148379
3-nonoxyprop-1-enylbenzene
CID 91487084
N'-(3-phenylprop-2-enyl)pentane-1,5-diamine
CID 175973371

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(E)-3-phenylprop-2-enyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-butoxy-N-[(E)-3-phenylprop-2-enyl]propan-1-amine;hydrochloride (CID 17206554) is 3-butoxy-N-[(E)-3-phenylprop-2-enyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-butoxy-N-[(E)-3-phenylprop-2-enyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-butoxy-N-[(E)-3-phenylprop-2-enyl]propan-1-amine;hydrochloride is CCCCOCCCNC/C=C/c1ccccc1.Cl.
What is the InChIKey of 3-butoxy-N-[(E)-3-phenylprop-2-enyl]propan-1-amine;hydrochloride?
The InChIKey is QRNUVIASTPHCRU-RVDQCCQOSA-N. The full InChI is InChI=1S/C16H25NO.ClH/c1-2-3-14-18-15-8-13-17-12-7-11-16-9-5-4-6-10-16;/h4-7,9-11,17H,2-3,8,12-15H2,1H3;1H/b11-7+;.
What are the key properties of 3-butoxy-N-[(E)-3-phenylprop-2-enyl]propan-1-amine;hydrochloride?
3-butoxy-N-[(E)-3-phenylprop-2-enyl]propan-1-amine;hydrochloride has a molecular weight of 283.84 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[(E)-3-phenylprop-2-enyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 17206554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).