N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine

C15H22ClN3O2 — CID 63241404

IUPACN-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCN(c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C15H22ClN3O2/c1-11(2)17-9-12-4-3-7-18(10-12)15-6-5-13(19(20)21)8-14(15)16/h5-6,8,11-12,17H,3-4,7,9-10H2,1-2H3
InChIKeyHIXDDZFNJWKXKI-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.46
Rot. Bonds5

About N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine

N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine (PubChem CID 63241404) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
PubChem CID63241404
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC NameN-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCN(c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C15H22ClN3O2/c1-11(2)17-9-12-4-3-7-18(10-12)15-6-5-13(19(20)21)8-14(15)16/h5-6,8,11-12,17H,3-4,7,9-10H2,1-2H3
InChIKeyHIXDDZFNJWKXKI-UHFFFAOYSA-N
XLogP3.46
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241451
1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine
CID 174760958
N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide
CID 133352828
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
N-[[1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 62511727
tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 60563491
(2-chloro-4-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395857
N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 95187085
2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol
CID 66095148
1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63736160
3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile
CID 82810544
3-nitro-6-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]pyridin-2-amine
CID 79827982

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine (CID 63241404) is N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine is CC(C)NCC1CCCN(c2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine?
The InChIKey is HIXDDZFNJWKXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-11(2)17-9-12-4-3-7-18(10-12)15-6-5-13(19(20)21)8-14(15)16/h5-6,8,11-12,17H,3-4,7,9-10H2,1-2H3.
What are the key properties of N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine?
N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine has a molecular weight of 311.81 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 63241404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).