N-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine

C15H18ClN3O2 — CID 66400792

IUPACN-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cccn1Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H18ClN3O2/c1-2-8-17-10-12-5-4-9-18(12)11-13-14(16)6-3-7-15(13)19(20)21/h3-7,9,17H,2,8,10-11H2,1H3
InChIKeyPOIDCNILFPJOLY-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.60
Rot. Bonds7

About N-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine

N-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine (PubChem CID 66400792) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is N-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
PubChem CID66400792
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC NameN-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cccn1Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H18ClN3O2/c1-2-8-17-10-12-5-4-9-18(12)11-13-14(16)6-3-7-15(13)19(20)21/h3-7,9,17H,2,8,10-11H2,1H3
InChIKeyPOIDCNILFPJOLY-UHFFFAOYSA-N
XLogP3.60
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66194525
N-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 63746341
N-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 114382292
1-[(2-chloro-6-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79104409
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 42761700
2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66402631
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 63746130
N-[[1-[(2,6-dichlorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 55048807
N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 102617084
N-[(2,6-dichlorophenyl)methyl]propan-1-amine;hydrochloride
CID 17290865
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63746293

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine (CID 66400792) is N-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine is CCCNCc1cccn1Cc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
The InChIKey is POIDCNILFPJOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-2-8-17-10-12-5-4-9-18(12)11-13-14(16)6-3-7-15(13)19(20)21/h3-7,9,17H,2,8,10-11H2,1H3.
What are the key properties of N-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
N-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine has a molecular weight of 307.78 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 66400792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).