N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)propan-1-amine

C16H25N3O2 — CID 79698576

IUPACN-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)propan-1-amine
SMILESCCC(c1cccc([N+](=O)[O-])c1)N(C)CC1CCNCC1
InChIInChI=1S/C16H25N3O2/c1-3-16(14-5-4-6-15(11-14)19(20)21)18(2)12-13-7-9-17-10-8-13/h4-6,11,13,16-17H,3,7-10,12H2,1-2H3
InChIKeyXXOMWNIIVCLSFK-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.98
Rot. Bonds6

About N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)propan-1-amine

N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)propan-1-amine (PubChem CID 79698576) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)propan-1-amine
PubChem CID79698576
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)propan-1-amine
SMILESCCC(c1cccc([N+](=O)[O-])c1)N(C)CC1CCNCC1
InChIInChI=1S/C16H25N3O2/c1-3-16(14-5-4-6-15(11-14)19(20)21)18(2)12-13-7-9-17-10-8-13/h4-6,11,13,16-17H,3,7-10,12H2,1-2H3
InChIKeyXXOMWNIIVCLSFK-UHFFFAOYSA-N
XLogP2.98
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.98
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-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 79708382
1-(4-fluorophenyl)-N-methyl-N-(piperidin-4-ylmethyl)propan-1-amine
CID 79707251
N-cyclopropyl-3-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79705735
(R)-(3-nitrophenyl)-piperidin-4-ylmethanamine
CID 171314060
1-[1-(3-nitrophenyl)propyl]piperazine
CID 54914405
1-[(1R)-1-(3-nitrophenyl)propyl]piperazine
CID 93464473
1-(2-fluorophenyl)-N-methyl-N-(piperidin-4-ylmethyl)propan-1-amine
CID 112679240
N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylmethyl]benzamide
CID 174378766
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride
CID 119929870
N-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide
CID 79716251
N-ethyl-4-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine
CID 79719680
1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine
CID 79117559

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)propan-1-amine?
The IUPAC name of N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)propan-1-amine (CID 79698576) is N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)propan-1-amine.
What is the SMILES notation for N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)propan-1-amine?
The canonical SMILES for N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)propan-1-amine is CCC(c1cccc([N+](=O)[O-])c1)N(C)CC1CCNCC1.
What is the InChIKey of N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)propan-1-amine?
The InChIKey is XXOMWNIIVCLSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-16(14-5-4-6-15(11-14)19(20)21)18(2)12-13-7-9-17-10-8-13/h4-6,11,13,16-17H,3,7-10,12H2,1-2H3.
What are the key properties of N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)propan-1-amine?
N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)propan-1-amine has a molecular weight of 291.39 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)propan-1-amine is sourced from PubChem (CID 79698576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).