N-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine

C19H29N3O3 — CID 97322617

IUPACN-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine
SMILESCc1ccc([C@H](C)NC2CCN(C[C@H]3CCOC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H29N3O3/c1-14-3-4-17(11-19(14)22(23)24)15(2)20-18-5-8-21(9-6-18)12-16-7-10-25-13-16/h3-4,11,15-16,18,20H,5-10,12-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyZKQWYMXVXYADSG-JKSUJKDBSA-N
MW347.46 g/mol
LogP3.05
Rot. Bonds6

About N-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine

N-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine (PubChem CID 97322617) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine
PubChem CID97322617
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC NameN-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine
SMILESCc1ccc([C@H](C)NC2CCN(C[C@H]3CCOC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H29N3O3/c1-14-3-4-17(11-19(14)22(23)24)15(2)20-18-5-8-21(9-6-18)12-16-7-10-25-13-16/h3-4,11,15-16,18,20H,5-10,12-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyZKQWYMXVXYADSG-JKSUJKDBSA-N
XLogP3.05
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine
CID 97232289
N-(2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133305220
(2-methyl-5-nitrophenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone
CID 71977422
5-nitro-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]pyridin-2-amine
CID 133305273
N-[1-(4-chlorophenyl)propyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 86779499
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133305309
2-(2,5-dimethylphenyl)-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]acetamide
CID 95631988
1-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]ethanamine
CID 43533210
N-(3-fluoro-5-methoxy-2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133340517
N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133305227
3,3-dimethyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1,5-dioxecan-8-amine
CID 154525928
N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine
CID 43200679

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine?
The IUPAC name of N-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine (CID 97322617) is N-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine.
What is the SMILES notation for N-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine?
The canonical SMILES for N-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine is Cc1ccc([C@H](C)NC2CCN(C[C@H]3CCOC3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine?
The InChIKey is ZKQWYMXVXYADSG-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-14-3-4-17(11-19(14)22(23)24)15(2)20-18-5-8-21(9-6-18)12-16-7-10-25-13-16/h3-4,11,15-16,18,20H,5-10,12-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of N-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine?
N-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine has a molecular weight of 347.46 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 97322617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).