N-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine

C14H21ClN4O2 — CID 78954976

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
SMILESCN1CCN(C)C(CNCc2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H21ClN4O2/c1-17-5-6-18(2)12(10-17)9-16-8-11-3-4-13(15)14(7-11)19(20)21/h3-4,7,12,16H,5-6,8-10H2,1-2H3
InChIKeyDEMIUJUDDGRIBG-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.58
Rot. Bonds5

About N-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine

N-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine (PubChem CID 78954976) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
PubChem CID78954976
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
SMILESCN1CCN(C)C(CNCc2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H21ClN4O2/c1-17-5-6-18(2)12(10-17)9-16-8-11-3-4-13(15)14(7-11)19(20)21/h3-4,7,12,16H,5-6,8-10H2,1-2H3
InChIKeyDEMIUJUDDGRIBG-UHFFFAOYSA-N
XLogP1.58
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 63897594
N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 78943672
N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 78971596
N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115603094
N-[(4-bromophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 63897217
N-[(4-chloro-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295798
N-(1,3-benzodioxol-5-ylmethyl)-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 63897058
N-[(4-cyclopropylphenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 79984609
1-(1,4-dimethylpiperazin-2-yl)-N-[(3-fluorophenyl)methyl]methanamine
CID 63898562
4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine
CID 63610531
1-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine
CID 97053955
1-(1,4-dimethylpiperazin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine
CID 63898350

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine (CID 78954976) is N-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine is CN1CCN(C)C(CNCc2ccc(Cl)c([N+](=O)[O-])c2)C1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine?
The InChIKey is DEMIUJUDDGRIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-17-5-6-18(2)12(10-17)9-16-8-11-3-4-13(15)14(7-11)19(20)21/h3-4,7,12,16H,5-6,8-10H2,1-2H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine?
N-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine has a molecular weight of 312.80 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine is sourced from PubChem (CID 78954976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).