[3-chloro-2-[cyclopropylmethyl(prop-2-ynyl)amino]phenyl]methanol

C14H16ClNO — CID 114067535

IUPAC[3-chloro-2-[cyclopropylmethyl(prop-2-ynyl)amino]phenyl]methanol
SMILESC#CCN(CC1CC1)c1c(Cl)cccc1CO
InChIInChI=1S/C14H16ClNO/c1-2-8-16(9-11-6-7-11)14-12(10-17)4-3-5-13(14)15/h1,3-5,11,17H,6-10H2
InChIKeyCXNDDAIZQBJPOP-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.68
Rot. Bonds5

About [3-chloro-2-[cyclopropylmethyl(prop-2-ynyl)amino]phenyl]methanol

[3-chloro-2-[cyclopropylmethyl(prop-2-ynyl)amino]phenyl]methanol (PubChem CID 114067535) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is [3-chloro-2-[cyclopropylmethyl(prop-2-ynyl)amino]phenyl]methanol.

Molecular Properties

Compound Name[3-chloro-2-[cyclopropylmethyl(prop-2-ynyl)amino]phenyl]methanol
PubChem CID114067535
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name[3-chloro-2-[cyclopropylmethyl(prop-2-ynyl)amino]phenyl]methanol
SMILESC#CCN(CC1CC1)c1c(Cl)cccc1CO
InChIInChI=1S/C14H16ClNO/c1-2-8-16(9-11-6-7-11)14-12(10-17)4-3-5-13(14)15/h1,3-5,11,17H,6-10H2
InChIKeyCXNDDAIZQBJPOP-UHFFFAOYSA-N
XLogP2.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-chloro-N-cyclobutyl-6-(hydroxymethyl)anilino]propan-1-ol
CID 114067557
(3-chloro-2-cyclopropylphenyl)methanol
CID 118269674
3-[cyclopropylmethyl(prop-2-ynyl)amino]benzonitrile
CID 102817034
1-[2-[cyclopropylmethyl(prop-2-ynyl)amino]phenyl]propan-1-one
CID 112677495
(1R)-1-[2-[cyclopropylmethyl(prop-2-ynyl)amino]-3-pyridinyl]ethanol
CID 114056189
4-[(tert-butylamino)methyl]-5-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylpyridin-2-amine
CID 114926855
N-(cyclopropylmethyl)-2-(2,6-difluorophenyl)-N-prop-2-ynylacetamide
CID 113330087
4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide
CID 115532633
N-(cyclopropylmethyl)-2,6-difluoro-N-prop-2-ynylbenzamide
CID 115532787
[2-[cyclopropylmethyl(methyl)amino]phenyl]methanol
CID 60984636
2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide
CID 107033410
2-[2-chloro-6-[(cyclopropylamino)methyl]-N-ethylanilino]ethanol
CID 114068233

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-[cyclopropylmethyl(prop-2-ynyl)amino]phenyl]methanol?
The IUPAC name of [3-chloro-2-[cyclopropylmethyl(prop-2-ynyl)amino]phenyl]methanol (CID 114067535) is [3-chloro-2-[cyclopropylmethyl(prop-2-ynyl)amino]phenyl]methanol.
What is the SMILES notation for [3-chloro-2-[cyclopropylmethyl(prop-2-ynyl)amino]phenyl]methanol?
The canonical SMILES for [3-chloro-2-[cyclopropylmethyl(prop-2-ynyl)amino]phenyl]methanol is C#CCN(CC1CC1)c1c(Cl)cccc1CO.
What is the InChIKey of [3-chloro-2-[cyclopropylmethyl(prop-2-ynyl)amino]phenyl]methanol?
The InChIKey is CXNDDAIZQBJPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-2-8-16(9-11-6-7-11)14-12(10-17)4-3-5-13(14)15/h1,3-5,11,17H,6-10H2.
What are the key properties of [3-chloro-2-[cyclopropylmethyl(prop-2-ynyl)amino]phenyl]methanol?
[3-chloro-2-[cyclopropylmethyl(prop-2-ynyl)amino]phenyl]methanol has a molecular weight of 249.74 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-[cyclopropylmethyl(prop-2-ynyl)amino]phenyl]methanol is sourced from PubChem (CID 114067535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).