2-[(2-methoxyphenyl)methyl]-N-prop-2-ynylprop-2-en-1-amine;hydrochloride

C14H18ClNO — CID 118140804

IUPAC2-[(2-methoxyphenyl)methyl]-N-prop-2-ynylprop-2-en-1-amine;hydrochloride
SMILESC#CCNCC(=C)Cc1ccccc1OC.Cl
InChIInChI=1S/C14H17NO.ClH/c1-4-9-15-11-12(2)10-13-7-5-6-8-14(13)16-3;/h1,5-8,15H,2,9-11H2,3H3;1H
InChIKeyGUBMWFGYSDNCPY-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.44
Rot. Bonds6

About 2-[(2-methoxyphenyl)methyl]-N-prop-2-ynylprop-2-en-1-amine;hydrochloride

2-[(2-methoxyphenyl)methyl]-N-prop-2-ynylprop-2-en-1-amine;hydrochloride (PubChem CID 118140804) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-N-prop-2-ynylprop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-N-prop-2-ynylprop-2-en-1-amine;hydrochloride
PubChem CID118140804
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name2-[(2-methoxyphenyl)methyl]-N-prop-2-ynylprop-2-en-1-amine;hydrochloride
SMILESC#CCNCC(=C)Cc1ccccc1OC.Cl
InChIInChI=1S/C14H17NO.ClH/c1-4-9-15-11-12(2)10-13-7-5-6-8-14(13)16-3;/h1,5-8,15H,2,9-11H2,3H3;1H
InChIKeyGUBMWFGYSDNCPY-UHFFFAOYSA-N
XLogP2.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroprop-2-enyl)-2-methoxybenzene
CID 24721826
1-methoxy-2-(2-methylidenebut-3-enyl)benzene
CID 13111835
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]prop-2-yn-1-amine
CID 94074149
N-[2-(2-methoxyphenyl)acetyl]prop-2-ynamide
CID 175805181
2-[(2-methoxyphenoxy)methyl]-N-propylprop-2-en-1-amine
CID 103066692
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CID 61341210
(2-(111C)methoxyphenyl)methanol
CID 59897789
N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine
CID 103070832
3-(prop-2-ynylamino)prop-1-en-2-yl 3,4-dimethoxybenzoate
CID 56833817
N-[1-(2-methoxyphenyl)propan-2-yl]-N,N'-dimethyl-2-methylidenepropane-1,3-diamine
CID 103070828
1-ethyl-2-[2-(2-methoxyphenyl)ethyl]-3-prop-2-ynylguanidine
CID 136922921
2-(2-methoxyphenyl)sulfanyl-N-prop-2-ynylpropan-1-amine
CID 62579755

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-N-prop-2-ynylprop-2-en-1-amine;hydrochloride?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-N-prop-2-ynylprop-2-en-1-amine;hydrochloride (CID 118140804) is 2-[(2-methoxyphenyl)methyl]-N-prop-2-ynylprop-2-en-1-amine;hydrochloride.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-N-prop-2-ynylprop-2-en-1-amine;hydrochloride?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-N-prop-2-ynylprop-2-en-1-amine;hydrochloride is C#CCNCC(=C)Cc1ccccc1OC.Cl.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-N-prop-2-ynylprop-2-en-1-amine;hydrochloride?
The InChIKey is GUBMWFGYSDNCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO.ClH/c1-4-9-15-11-12(2)10-13-7-5-6-8-14(13)16-3;/h1,5-8,15H,2,9-11H2,3H3;1H.
What are the key properties of 2-[(2-methoxyphenyl)methyl]-N-prop-2-ynylprop-2-en-1-amine;hydrochloride?
2-[(2-methoxyphenyl)methyl]-N-prop-2-ynylprop-2-en-1-amine;hydrochloride has a molecular weight of 251.76 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-N-prop-2-ynylprop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 118140804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).