2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline

C14H21N3O2 — CID 106619014

IUPAC2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCC(C)N(CC1CCCN1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-11(2)16(10-12-6-5-9-15-12)13-7-3-4-8-14(13)17(18)19/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3
InChIKeyVLKVRPNKEFIJBO-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.56
Rot. Bonds5

About 2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline

2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline (PubChem CID 106619014) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
PubChem CID106619014
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCC(C)N(CC1CCCN1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-11(2)16(10-12-6-5-9-15-12)13-7-3-4-8-14(13)17(18)19/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3
InChIKeyVLKVRPNKEFIJBO-UHFFFAOYSA-N
XLogP2.56
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619071
5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619089
2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline
CID 106641300
N,2-dimethyl-3-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642155
4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106620616
N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)cinnolin-4-amine
CID 106619114
N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 103114742
N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-3-amine
CID 106620644
5-methoxy-2-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619608
2-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79541268
5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619287
2-(2-nitro-N-propan-2-ylanilino)acetic acid
CID 60829532

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline?
The IUPAC name of 2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline (CID 106619014) is 2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline.
What is the SMILES notation for 2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline?
The canonical SMILES for 2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline is CC(C)N(CC1CCCN1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline?
The InChIKey is VLKVRPNKEFIJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-11(2)16(10-12-6-5-9-15-12)13-7-3-4-8-14(13)17(18)19/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3.
What are the key properties of 2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline?
2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline has a molecular weight of 263.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline is sourced from PubChem (CID 106619014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).