N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine

C14H21N3O2 — CID 62505212

IUPACN-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine
SMILESCC(C)N1CCC(NCc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H21N3O2/c1-11(2)16-7-6-13(10-16)15-9-12-4-3-5-14(8-12)17(18)19/h3-5,8,11,13,15H,6-7,9-10H2,1-2H3
InChIKeyYZUIXQVCRWREEV-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.17
Rot. Bonds5

About N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine

N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine (PubChem CID 62505212) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine
PubChem CID62505212
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine
SMILESCC(C)N1CCC(NCc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H21N3O2/c1-11(2)16-7-6-13(10-16)15-9-12-4-3-5-14(8-12)17(18)19/h3-5,8,11,13,15H,6-7,9-10H2,1-2H3
InChIKeyYZUIXQVCRWREEV-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
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

N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61207923
N-[(3-nitrophenyl)methyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine
CID 97238331
2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318207
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259
4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide
CID 62505759
N-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine
CID 65073362
4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 28615203
N-[(3-nitrophenyl)methyl]piperidin-3-amine
CID 55083688
N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 43434614
N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
CID 17367766
1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040610
N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119923683

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine?
The IUPAC name of N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine (CID 62505212) is N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine is CC(C)N1CCC(NCc2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine?
The InChIKey is YZUIXQVCRWREEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-11(2)16-7-6-13(10-16)15-9-12-4-3-5-14(8-12)17(18)19/h3-5,8,11,13,15H,6-7,9-10H2,1-2H3.
What are the key properties of N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine?
N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine has a molecular weight of 263.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 62505212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).