1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol

C16H20ClNO — CID 106865848

IUPAC1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol
SMILESCCCC(O)c1ccn(Cc2ccc(C)cc2Cl)c1
InChIInChI=1S/C16H20ClNO/c1-3-4-16(19)14-7-8-18(11-14)10-13-6-5-12(2)9-15(13)17/h5-9,11,16,19H,3-4,10H2,1-2H3
InChIKeyCTJWCLNKKHIDCZ-UHFFFAOYSA-N
MW277.80 g/mol
LogP4.33
Rot. Bonds5

About 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol

1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol (PubChem CID 106865848) has the molecular formula C16H20ClNO and a molecular weight of 277.80 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol
PubChem CID106865848
Molecular FormulaC16H20ClNO
Molecular Weight277.80 g/mol
Exact Mass277.12
IUPAC Name1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol
SMILESCCCC(O)c1ccn(Cc2ccc(C)cc2Cl)c1
InChIInChI=1S/C16H20ClNO/c1-3-4-16(19)14-7-8-18(11-14)10-13-6-5-12(2)9-15(13)17/h5-9,11,16,19H,3-4,10H2,1-2H3
InChIKeyCTJWCLNKKHIDCZ-UHFFFAOYSA-N
XLogP4.33
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(2-chlorophenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79109675
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine
CID 106865936
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 106865797
1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79108230
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79108236
N-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 106865909
1-[1-[(2-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79109053
1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-ol
CID 79109233
1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]butan-1-ol
CID 79109391
4-fluoro-2-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]benzonitrile
CID 107906607
[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
CID 106865802
1-[1-(methoxymethyl)pyrrol-3-yl]butan-1-ol
CID 79109993

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol?
The IUPAC name of 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol (CID 106865848) is 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol.
What is the SMILES notation for 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol?
The canonical SMILES for 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol is CCCC(O)c1ccn(Cc2ccc(C)cc2Cl)c1.
What is the InChIKey of 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol?
The InChIKey is CTJWCLNKKHIDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c1-3-4-16(19)14-7-8-18(11-14)10-13-6-5-12(2)9-15(13)17/h5-9,11,16,19H,3-4,10H2,1-2H3.
What are the key properties of 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol?
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol has a molecular weight of 277.80 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol is sourced from PubChem (CID 106865848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).