1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol

C12H18ClN3O3 — CID 104594409

IUPAC1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCCNCC(C)O
InChIInChI=1S/C12H18ClN3O3/c1-8-5-12(16(18)19)10(13)6-11(8)15-4-3-14-7-9(2)17/h5-6,9,14-15,17H,3-4,7H2,1-2H3
InChIKeyFBIMZZWKXDTRQR-UHFFFAOYSA-N
MW287.75 g/mol
LogP1.94
Rot. Bonds7

About 1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol

1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol (PubChem CID 104594409) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol
PubChem CID104594409
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Name1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCCNCC(C)O
InChIInChI=1S/C12H18ClN3O3/c1-8-5-12(16(18)19)10(13)6-11(8)15-4-3-14-7-9(2)17/h5-6,9,14-15,17H,3-4,7H2,1-2H3
InChIKeyFBIMZZWKXDTRQR-UHFFFAOYSA-N
XLogP1.94
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913843
5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline
CID 102698897
4-(5-chloro-2-methyl-4-nitroanilino)butanamide
CID 115555717
5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline
CID 115555843
1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol
CID 104594213
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid
CID 113334495
5-chloro-2-methyl-4-nitro-N-(2,2,3,3-tetrafluoropropyl)aniline
CID 106293604
5-chloro-2-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 115555657
1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol
CID 104594309
N-(2-butoxyethyl)-5-chloro-2-methyl-4-nitroaniline
CID 115555759
3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide
CID 115555993

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol?
The IUPAC name of 1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol (CID 104594409) is 1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol.
What is the SMILES notation for 1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol?
The canonical SMILES for 1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol is Cc1cc([N+](=O)[O-])c(Cl)cc1NCCNCC(C)O.
What is the InChIKey of 1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol?
The InChIKey is FBIMZZWKXDTRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c1-8-5-12(16(18)19)10(13)6-11(8)15-4-3-14-7-9(2)17/h5-6,9,14-15,17H,3-4,7H2,1-2H3.
What are the key properties of 1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol?
1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol has a molecular weight of 287.75 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol is sourced from PubChem (CID 104594409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).