N-[[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine

C16H21ClN2 — CID 66404585

IUPACN-[[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H21ClN2/c1-16(2,3)18-10-14-8-9-19(12-14)11-13-4-6-15(17)7-5-13/h4-9,12,18H,10-11H2,1-3H3
InChIKeyZIRACVIWDMHHRQ-UHFFFAOYSA-N
MW276.81 g/mol
LogP4.08
Rot. Bonds4

About N-[[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine

N-[[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine (PubChem CID 66404585) has the molecular formula C16H21ClN2 and a molecular weight of 276.81 g/mol. Its IUPAC name is N-[[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
PubChem CID66404585
Molecular FormulaC16H21ClN2
Molecular Weight276.81 g/mol
Exact Mass276.14
IUPAC NameN-[[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H21ClN2/c1-16(2,3)18-10-14-8-9-19(12-14)11-13-4-6-15(17)7-5-13/h4-9,12,18H,10-11H2,1-3H3
InChIKeyZIRACVIWDMHHRQ-UHFFFAOYSA-N
XLogP4.08
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66403968
1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]-N-methylmethanamine
CID 66404693
2-methyl-N-[[1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]propan-2-amine
CID 66404386
N-[[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66403975
N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66405391
N-[[1-(3,3-dimethylbutyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66404786
2-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-2-amine
CID 66405995
N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66406189
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 22251747
N-[[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66405988
N-[[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66406190
N-[[1-(2-tert-butylsulfonylethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 106717726

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine (CID 66404585) is N-[[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccn(Cc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is ZIRACVIWDMHHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2/c1-16(2,3)18-10-14-8-9-19(12-14)11-13-4-6-15(17)7-5-13/h4-9,12,18H,10-11H2,1-3H3.
What are the key properties of N-[[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine?
N-[[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 276.81 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 66404585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).