[4-chloro-3-(hydroxymethyl)phenyl]methyl-(cyclopropylmethyl)carbamic acid

C13H16ClNO3 — CID 140558956

IUPAC[4-chloro-3-(hydroxymethyl)phenyl]methyl-(cyclopropylmethyl)carbamic acid
SMILESO=C(O)N(Cc1ccc(Cl)c(CO)c1)CC1CC1
InChIInChI=1S/C13H16ClNO3/c14-12-4-3-10(5-11(12)8-16)7-15(13(17)18)6-9-1-2-9/h3-5,9,16H,1-2,6-8H2,(H,17,18)
InChIKeyBVEYPXGRZZFAKM-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.72
Rot. Bonds5

About [4-chloro-3-(hydroxymethyl)phenyl]methyl-(cyclopropylmethyl)carbamic acid

[4-chloro-3-(hydroxymethyl)phenyl]methyl-(cyclopropylmethyl)carbamic acid (PubChem CID 140558956) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is [4-chloro-3-(hydroxymethyl)phenyl]methyl-(cyclopropylmethyl)carbamic acid.

Molecular Properties

Compound Name[4-chloro-3-(hydroxymethyl)phenyl]methyl-(cyclopropylmethyl)carbamic acid
PubChem CID140558956
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name[4-chloro-3-(hydroxymethyl)phenyl]methyl-(cyclopropylmethyl)carbamic acid
SMILESO=C(O)N(Cc1ccc(Cl)c(CO)c1)CC1CC1
InChIInChI=1S/C13H16ClNO3/c14-12-4-3-10(5-11(12)8-16)7-15(13(17)18)6-9-1-2-9/h3-5,9,16H,1-2,6-8H2,(H,17,18)
InChIKeyBVEYPXGRZZFAKM-UHFFFAOYSA-N
XLogP2.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl(cyclopropylmethyl)carbamic acid
CID 68617171
benzyl(cyclohexylmethyl)carbamic acid
CID 57063774
2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl-methylcarbamic acid
CID 140558957
N-(cyclopropylmethyl)-2-(3,4-dichlorophenyl)-N-propylacetamide
CID 78786076
2-chloro-N,N-bis(cyclopropylmethyl)-5-sulfanylbenzamide
CID 107030501
4-[[[2-(3-chloro-4-methylphenyl)ethanethioyl]-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 58409612
3-chloro-N,N-bis(cyclopropylmethyl)-4-(hydroxymethyl)benzenesulfonamide
CID 107090799
tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate
CID 68506750
N-benzyl-2-chloro-N-(cyclobutylmethyl)acetamide
CID 166403801
tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate
CID 67148487
[4-[[bis[(3,4-dichlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;ethanol
CID 142934441
[4-[[benzyl-[(3,4-dichlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine
CID 142934507

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(hydroxymethyl)phenyl]methyl-(cyclopropylmethyl)carbamic acid?
The IUPAC name of [4-chloro-3-(hydroxymethyl)phenyl]methyl-(cyclopropylmethyl)carbamic acid (CID 140558956) is [4-chloro-3-(hydroxymethyl)phenyl]methyl-(cyclopropylmethyl)carbamic acid.
What is the SMILES notation for [4-chloro-3-(hydroxymethyl)phenyl]methyl-(cyclopropylmethyl)carbamic acid?
The canonical SMILES for [4-chloro-3-(hydroxymethyl)phenyl]methyl-(cyclopropylmethyl)carbamic acid is O=C(O)N(Cc1ccc(Cl)c(CO)c1)CC1CC1.
What is the InChIKey of [4-chloro-3-(hydroxymethyl)phenyl]methyl-(cyclopropylmethyl)carbamic acid?
The InChIKey is BVEYPXGRZZFAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c14-12-4-3-10(5-11(12)8-16)7-15(13(17)18)6-9-1-2-9/h3-5,9,16H,1-2,6-8H2,(H,17,18).
What are the key properties of [4-chloro-3-(hydroxymethyl)phenyl]methyl-(cyclopropylmethyl)carbamic acid?
[4-chloro-3-(hydroxymethyl)phenyl]methyl-(cyclopropylmethyl)carbamic acid has a molecular weight of 269.73 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(hydroxymethyl)phenyl]methyl-(cyclopropylmethyl)carbamic acid is sourced from PubChem (CID 140558956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).