3-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]butan-1-amine;hydrochloride

C15H24ClN — CID 115605434

IUPAC3-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]butan-1-amine;hydrochloride
SMILESC/C(=C\c1ccccc1)CNCCC(C)C.Cl
InChIInChI=1S/C15H23N.ClH/c1-13(2)9-10-16-12-14(3)11-15-7-5-4-6-8-15;/h4-8,11,13,16H,9-10,12H2,1-3H3;1H/b14-11+;
InChIKeyITLMOVRNIZKFIV-JHGYPSGKSA-N
MW253.82 g/mol
LogP4.15
Rot. Bonds6

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

3-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]butan-1-amine;hydrochloride (PubChem CID 115605434) has the molecular formula C15H24ClN and a molecular weight of 253.82 g/mol. Its IUPAC name is 3-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]butan-1-amine;hydrochloride
PubChem CID115605434
Molecular FormulaC15H24ClN
Molecular Weight253.82 g/mol
Exact Mass253.16
IUPAC Name3-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]butan-1-amine;hydrochloride
SMILESC/C(=C\c1ccccc1)CNCCC(C)C.Cl
InChIInChI=1S/C15H23N.ClH/c1-13(2)9-10-16-12-14(3)11-15-7-5-4-6-8-15;/h4-8,11,13,16H,9-10,12H2,1-3H3;1H/b14-11+;
InChIKeyITLMOVRNIZKFIV-JHGYPSGKSA-N
XLogP4.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.82
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-en-1-amine;hydrochloride
CID 115605448
3-[(2-methyl-3-phenylprop-2-enyl)amino]propan-1-ol
CID 68679938
(E)-2-methyl-3-phenyl-N-(3-propan-2-yloxypropyl)prop-2-en-1-amine
CID 119107756
3-[[(Z)-2-methyl-3-phenylprop-2-enyl]amino]propanamide
CID 115875443
(E)-2-methyl-N-(3-methylsulfanylpropyl)-3-phenylprop-2-en-1-amine
CID 115639100
N-butan-2-yl-2-methyl-3-phenylprop-2-en-1-amine
CID 75598908
2-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]acetamide
CID 69252913
1-[[(Z)-2-methyl-3-phenylprop-2-enyl]amino]-3-phenylpropan-2-ol
CID 119123695
2-methyl-3-phenyl-N-(2-piperidin-1-ylethyl)prop-2-en-1-amine
CID 68682291
N-[3-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]propyl]ethanesulfonamide
CID 119108394
2-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-en-1-amine
CID 68681903
(E)-2-methyl-N-[(2-methylcyclopropyl)methyl]-3-phenylprop-2-en-1-amine;hydrochloride
CID 115605478

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]butan-1-amine;hydrochloride?
The IUPAC name of 3-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]butan-1-amine;hydrochloride (CID 115605434) is 3-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]butan-1-amine;hydrochloride.
What is the SMILES notation for 3-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]butan-1-amine;hydrochloride?
The canonical SMILES for 3-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]butan-1-amine;hydrochloride is C/C(=C\c1ccccc1)CNCCC(C)C.Cl.
What is the InChIKey of 3-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]butan-1-amine;hydrochloride?
The InChIKey is ITLMOVRNIZKFIV-JHGYPSGKSA-N. The full InChI is InChI=1S/C15H23N.ClH/c1-13(2)9-10-16-12-14(3)11-15-7-5-4-6-8-15;/h4-8,11,13,16H,9-10,12H2,1-3H3;1H/b14-11+;.
What are the key properties of 3-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]butan-1-amine;hydrochloride?
3-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]butan-1-amine;hydrochloride has a molecular weight of 253.82 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 115605434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).