2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline

C14H20ClN3O2 — CID 106619709

IUPAC2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCCCN(CC1CCCN1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H20ClN3O2/c1-2-8-17(10-11-4-3-7-16-11)14-6-5-12(18(19)20)9-13(14)15/h5-6,9,11,16H,2-4,7-8,10H2,1H3
InChIKeyRWOHEYUPXLOSDE-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.22
Rot. Bonds6

About 2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline

2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline (PubChem CID 106619709) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
PubChem CID106619709
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCCCN(CC1CCCN1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H20ClN3O2/c1-2-8-17(10-11-4-3-7-16-11)14-6-5-12(18(19)20)9-13(14)15/h5-6,9,11,16H,2-4,7-8,10H2,1H3
InChIKeyRWOHEYUPXLOSDE-UHFFFAOYSA-N
XLogP3.22
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619611
3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 106619552
N-(2-methoxyethyl)-2-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106620883
2-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-nitrobenzamide
CID 106619376
2-chloro-N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607127
5-methoxy-2-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619608
N-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106615907
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 106618663
5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619287
2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline
CID 106641300
2-[4-chloro-2-nitro-N-(pyrrolidin-2-ylmethyl)anilino]ethanol
CID 106621289
2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62539858

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline?
The IUPAC name of 2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline (CID 106619709) is 2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline.
What is the SMILES notation for 2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline?
The canonical SMILES for 2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline is CCCN(CC1CCCN1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline?
The InChIKey is RWOHEYUPXLOSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-2-8-17(10-11-4-3-7-16-11)14-6-5-12(18(19)20)9-13(14)15/h5-6,9,11,16H,2-4,7-8,10H2,1H3.
What are the key properties of 2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline?
2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline has a molecular weight of 297.79 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline is sourced from PubChem (CID 106619709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).