N-[1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]ethyl]propan-1-amine

C16H21ClN2 — CID 79099452

IUPACN-[1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H21ClN2/c1-3-9-18-13(2)15-8-10-19(12-15)11-14-4-6-16(17)7-5-14/h4-8,10,12-13,18H,3,9,11H2,1-2H3
InChIKeyILDPOKZJKWPJFU-UHFFFAOYSA-N
MW276.81 g/mol
LogP4.25
Rot. Bonds6

About N-[1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]ethyl]propan-1-amine

N-[1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]ethyl]propan-1-amine (PubChem CID 79099452) has the molecular formula C16H21ClN2 and a molecular weight of 276.81 g/mol. Its IUPAC name is N-[1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]ethyl]propan-1-amine
PubChem CID79099452
Molecular FormulaC16H21ClN2
Molecular Weight276.81 g/mol
Exact Mass276.14
IUPAC NameN-[1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H21ClN2/c1-3-9-18-13(2)15-8-10-19(12-15)11-14-4-6-16(17)7-5-14/h4-8,10,12-13,18H,3,9,11H2,1-2H3
InChIKeyILDPOKZJKWPJFU-UHFFFAOYSA-N
XLogP4.25
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[1-[(3-methylphenyl)methyl]pyrrol-3-yl]ethyl]propan-1-amine
CID 79098824
1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 79097426
N-[1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethyl]propan-1-amine
CID 79099254
N-[1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]ethyl]propan-1-amine
CID 79099161
N-propyl-1-[1-(pyridin-4-ylmethyl)pyrrol-3-yl]butan-1-amine
CID 79108315
N-[1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]ethyl]propan-1-amine
CID 79098261
N-[1-[1-(2-pyrazol-1-ylethyl)pyrrol-3-yl]ethyl]propan-1-amine
CID 79098937
1-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine
CID 79108960
1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine
CID 82919683
N-[1-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]ethyl]propan-1-amine
CID 79099347
N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43177996
N-[1-[1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]pyrrol-3-yl]ethyl]propan-1-amine
CID 79099776

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]ethyl]propan-1-amine (CID 79099452) is N-[1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]ethyl]propan-1-amine is CCCNC(C)c1ccn(Cc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]ethyl]propan-1-amine?
The InChIKey is ILDPOKZJKWPJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2/c1-3-9-18-13(2)15-8-10-19(12-15)11-14-4-6-16(17)7-5-14/h4-8,10,12-13,18H,3,9,11H2,1-2H3.
What are the key properties of N-[1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]ethyl]propan-1-amine?
N-[1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]ethyl]propan-1-amine has a molecular weight of 276.81 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]ethyl]propan-1-amine is sourced from PubChem (CID 79099452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).