N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine

C12H18ClN3O2 — CID 113335448

IUPACN'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
SMILESCNCCCN(C)Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18ClN3O2/c1-14-6-3-7-15(2)9-10-4-5-11(13)12(8-10)16(17)18/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeySZGHGMDXUQKIIX-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.29
Rot. Bonds7

About N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine

N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine (PubChem CID 113335448) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
PubChem CID113335448
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC NameN'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
SMILESCNCCCN(C)Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18ClN3O2/c1-14-6-3-7-15(2)9-10-4-5-11(13)12(8-10)16(17)18/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeySZGHGMDXUQKIIX-UHFFFAOYSA-N
XLogP2.29
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.29
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'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 115558582
N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine
CID 61427202
N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
CID 63207497
N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine
CID 43350299
N-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 63481397
N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 61431591
N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine
CID 61441186
1-chloro-4-[(4-methylphenyl)methyl]-2-nitrobenzene
CID 59408136
5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
N'-[(4-fluorophenyl)methyl]-N,N'-dimethylbutane-1,4-diamine
CID 61413181
N-[(4-chloro-3-nitrophenyl)methyl]-N-ethyl-4-fluoroaniline
CID 63479877
N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine
CID 114248129

Frequently Asked Questions

What is the IUPAC name of N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine (CID 113335448) is N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine is CNCCCN(C)Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine?
The InChIKey is SZGHGMDXUQKIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-14-6-3-7-15(2)9-10-4-5-11(13)12(8-10)16(17)18/h4-5,8,14H,3,6-7,9H2,1-2H3.
What are the key properties of N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine?
N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine has a molecular weight of 271.75 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 113335448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).