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

C16H25N3O2 — CID 106615844

IUPACN-[(2-methyl-3-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
SMILESCCCN(Cc1cccc([N+](=O)[O-])c1C)CC1CCCN1
InChIInChI=1S/C16H25N3O2/c1-3-10-18(12-15-7-5-9-17-15)11-14-6-4-8-16(13(14)2)19(20)21/h4,6,8,15,17H,3,5,7,9-12H2,1-2H3
InChIKeyYGCRQZYXLSRLGY-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.87
Rot. Bonds7

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

N-[(2-methyl-3-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine (PubChem CID 106615844) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
PubChem CID106615844
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-[(2-methyl-3-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
SMILESCCCN(Cc1cccc([N+](=O)[O-])c1C)CC1CCCN1
InChIInChI=1S/C16H25N3O2/c1-3-10-18(12-15-7-5-9-17-15)11-14-6-4-8-16(13(14)2)19(20)21/h4,6,8,15,17H,3,5,7,9-12H2,1-2H3
InChIKeyYGCRQZYXLSRLGY-UHFFFAOYSA-N
XLogP2.87
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.87
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-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106615907
N,2-dimethyl-3-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642155
N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 103114742
2-methoxy-6-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 106603811
3-nitro-N-(piperidin-2-ylmethyl)-N-propylpyridin-2-amine
CID 106642480
N-[(4-methyl-3-pyridinyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106603786
2-methoxy-6-[[piperidin-2-ylmethyl(propyl)amino]methyl]phenol
CID 106623254
N-[(2,4-dichlorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106603805
4-bromo-2-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 107739200
2-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79541268
N-cyclopropyl-2-methyl-6-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641053
2-methyl-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79539824

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine (CID 106615844) is N-[(2-methyl-3-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine is CCCN(Cc1cccc([N+](=O)[O-])c1C)CC1CCCN1.
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine?
The InChIKey is YGCRQZYXLSRLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-10-18(12-15-7-5-9-17-15)11-14-6-4-8-16(13(14)2)19(20)21/h4,6,8,15,17H,3,5,7,9-12H2,1-2H3.
What are the key properties of N-[(2-methyl-3-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine?
N-[(2-methyl-3-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine has a molecular weight of 291.39 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 106615844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).