5-chloro-2-methyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline

C14H18ClN3O2 — CID 107489503

IUPAC5-chloro-2-methyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCCC1=CCNCC1
InChIInChI=1S/C14H18ClN3O2/c1-10-8-14(18(19)20)12(15)9-13(10)17-7-4-11-2-5-16-6-3-11/h2,8-9,16-17H,3-7H2,1H3
InChIKeyXLWNQNGAAZCMPE-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.28
Rot. Bonds5

About 5-chloro-2-methyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline

5-chloro-2-methyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline (PubChem CID 107489503) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 5-chloro-2-methyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline.

Molecular Properties

Compound Name5-chloro-2-methyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline
PubChem CID107489503
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name5-chloro-2-methyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCCC1=CCNCC1
InChIInChI=1S/C14H18ClN3O2/c1-10-8-14(18(19)20)12(15)9-13(10)17-7-4-11-2-5-16-6-3-11/h2,8-9,16-17H,3-7H2,1H3
InChIKeyXLWNQNGAAZCMPE-UHFFFAOYSA-N
XLogP3.28
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

5-chloro-N-[2-(cyclopenten-1-yl)ethyl]-2-methyl-4-nitroaniline
CID 106177686
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
5-chloro-2-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 115555657
4-iodo-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline
CID 107489470
5-chloro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
CID 115555653
4-(5-chloro-2-methyl-4-nitroanilino)butanamide
CID 115555717
5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline
CID 104667898
N-(2-butoxyethyl)-5-chloro-2-methyl-4-nitroaniline
CID 115555759
1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol
CID 104594409
3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide
CID 115555993
5-bromo-3-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine
CID 107488721
5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913843

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline?
The IUPAC name of 5-chloro-2-methyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline (CID 107489503) is 5-chloro-2-methyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline.
What is the SMILES notation for 5-chloro-2-methyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline?
The canonical SMILES for 5-chloro-2-methyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline is Cc1cc([N+](=O)[O-])c(Cl)cc1NCCC1=CCNCC1.
What is the InChIKey of 5-chloro-2-methyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline?
The InChIKey is XLWNQNGAAZCMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-10-8-14(18(19)20)12(15)9-13(10)17-7-4-11-2-5-16-6-3-11/h2,8-9,16-17H,3-7H2,1H3.
What are the key properties of 5-chloro-2-methyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline?
5-chloro-2-methyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline has a molecular weight of 295.77 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline is sourced from PubChem (CID 107489503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).