N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine

C15H16ClN3O2 — CID 66403172

IUPACN-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1cc(Cl)ccc1Cn1cccc1CNC1CC1
InChIInChI=1S/C15H16ClN3O2/c16-12-4-3-11(15(8-12)19(20)21)10-18-7-1-2-14(18)9-17-13-5-6-13/h1-4,7-8,13,17H,5-6,9-10H2
InChIKeyDKNVWZQGQKHIIJ-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.35
Rot. Bonds6

About N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine

N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine (PubChem CID 66403172) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.76 g/mol. Its IUPAC name is N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine
PubChem CID66403172
Molecular FormulaC15H16ClN3O2
Molecular Weight305.76 g/mol
Exact Mass305.09
IUPAC NameN-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1cc(Cl)ccc1Cn1cccc1CNC1CC1
InChIInChI=1S/C15H16ClN3O2/c16-12-4-3-11(15(8-12)19(20)21)10-18-7-1-2-14(18)9-17-13-5-6-13/h1-4,7-8,13,17H,5-6,9-10H2
InChIKeyDKNVWZQGQKHIIJ-UHFFFAOYSA-N
XLogP3.35
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methanol
CID 66398888
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine
CID 810153
[1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methanol
CID 79580068
1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923396
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclohexanamine
CID 42761712
N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 62100451
N-[(4-chloro-2-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64907420
N-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 62102230
N-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 114382292
[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methanamine
CID 55048987
N-[(2,4-dinitrophenyl)methyl]cyclohexanamine
CID 66223052
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 81384533

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine (CID 66403172) is N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine is O=[N+]([O-])c1cc(Cl)ccc1Cn1cccc1CNC1CC1.
What is the InChIKey of N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine?
The InChIKey is DKNVWZQGQKHIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c16-12-4-3-11(15(8-12)19(20)21)10-18-7-1-2-14(18)9-17-13-5-6-13/h1-4,7-8,13,17H,5-6,9-10H2.
What are the key properties of N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine?
N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine has a molecular weight of 305.76 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 66403172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).