N-[(1-methylpyrrol-2-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

C14H18N4O2 — CID 4719036

IUPACN-[(1-methylpyrrol-2-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESCn1cccc1CNCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N4O2/c1-17-10-2-3-14(17)11-15-8-9-16-12-4-6-13(7-5-12)18(19)20/h2-7,10,15-16H,8-9,11H2,1H3
InChIKeyKFVCAFSDKKMKGN-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.13
Rot. Bonds7

About N-[(1-methylpyrrol-2-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

N-[(1-methylpyrrol-2-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (PubChem CID 4719036) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[(1-methylpyrrol-2-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(1-methylpyrrol-2-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
PubChem CID4719036
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN-[(1-methylpyrrol-2-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESCn1cccc1CNCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N4O2/c1-17-10-2-3-14(17)11-15-8-9-16-12-4-6-13(7-5-12)18(19)20/h2-7,10,15-16H,8-9,11H2,1H3
InChIKeyKFVCAFSDKKMKGN-UHFFFAOYSA-N
XLogP2.13
TPSA72.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291539
N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine
CID 57007665
3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol
CID 28876885
N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 17157962
4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid
CID 17157967
N'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17293422
N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17057138
N-[(9-ethylcarbazol-3-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722587
1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol
CID 4724984
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid
CID 17056083
N-[(2-methoxynaphthalen-1-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291658

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (CID 4719036) is N-[(1-methylpyrrol-2-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(1-methylpyrrol-2-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N-[(1-methylpyrrol-2-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is Cn1cccc1CNCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1-methylpyrrol-2-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is KFVCAFSDKKMKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-17-10-2-3-14(17)11-15-8-9-16-12-4-6-13(7-5-12)18(19)20/h2-7,10,15-16H,8-9,11H2,1H3.
What are the key properties of N-[(1-methylpyrrol-2-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
N-[(1-methylpyrrol-2-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 274.32 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-2-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 4719036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).