3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline

C13H17ClN2O2 — CID 104838880

IUPAC3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline
SMILESCCCN(CC1CC1)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O2/c1-2-8-15(9-10-6-7-10)12-5-3-4-11(14)13(12)16(17)18/h3-5,10H,2,6-9H2,1H3
InChIKeyVVVSDKRWMKESCE-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.87
Rot. Bonds6

About 3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline

3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline (PubChem CID 104838880) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline.

Molecular Properties

Compound Name3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline
PubChem CID104838880
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline
SMILESCCCN(CC1CC1)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O2/c1-2-8-15(9-10-6-7-10)12-5-3-4-11(14)13(12)16(17)18/h3-5,10H,2,6-9H2,1H3
InChIKeyVVVSDKRWMKESCE-UHFFFAOYSA-N
XLogP3.87
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(3-chloro-2-nitro-N-propylanilino)acetic acid
CID 104835130
2-(aminomethyl)-3-chloro-N-(cyclopropylmethyl)-N-propylaniline
CID 61445051
3-chloro-N-cyclopropyl-N-methyl-2-nitroaniline
CID 104838791
N-(cyclopropylmethyl)-4-nitro-N-propylnaphthalen-1-amine
CID 11482997
N'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102995642
3-chloro-N-(2-ethoxyethyl)-N-ethyl-2-nitroaniline
CID 113459306
N-(3-chloro-2-nitrophenyl)-N-methylazetidin-3-amine
CID 104839405
3-[(3-chloro-N-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 104839073
2-(3-chloro-N-ethyl-2-nitroanilino)-N-methylacetamide
CID 113459274
3-chloro-4-[cyclopropylmethyl(propyl)amino]benzaldehyde
CID 81144951
3-chloro-N-(cyclopropylmethyl)-N-propylaniline
CID 91053808
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline
CID 104839087

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline?
The IUPAC name of 3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline (CID 104838880) is 3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline.
What is the SMILES notation for 3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline?
The canonical SMILES for 3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline is CCCN(CC1CC1)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline?
The InChIKey is VVVSDKRWMKESCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-2-8-15(9-10-6-7-10)12-5-3-4-11(14)13(12)16(17)18/h3-5,10H,2,6-9H2,1H3.
What are the key properties of 3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline?
3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline has a molecular weight of 268.74 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline is sourced from PubChem (CID 104838880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).