N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline

C15H23N3O3 — CID 63672136

IUPACN-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline
SMILESCOc1cc(NCCN2CCCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-21-15-12-13(6-7-14(15)18(19)20)16-8-11-17-9-4-2-3-5-10-17/h6-7,12,16H,2-5,8-11H2,1H3
InChIKeyCMWFIYJNSVDNRA-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.89
Rot. Bonds6

About N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline

N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline (PubChem CID 63672136) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline
PubChem CID63672136
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC NameN-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline
SMILESCOc1cc(NCCN2CCCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-21-15-12-13(6-7-14(15)18(19)20)16-8-11-17-9-4-2-3-5-10-17/h6-7,12,16H,2-5,8-11H2,1H3
InChIKeyCMWFIYJNSVDNRA-UHFFFAOYSA-N
XLogP2.89
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.89
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

4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82096092
N-[2-(azepan-1-yl)ethyl]-4-methyl-3-nitroaniline
CID 62910380
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 63672015
4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 60658945
3-ethoxy-N-(2-morpholin-4-ylethyl)-4-nitroaniline
CID 63671087
3-methoxy-4-nitro-N-pent-4-ynylaniline
CID 103704458
3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
3-chloro-4-methoxy-N-(2-piperidin-1-ylethyl)aniline
CID 54806952
4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 22048125
N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596
3,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093802
N-(2-methoxyethyl)-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 83030913

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline (CID 63672136) is N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline is COc1cc(NCCN2CCCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline?
The InChIKey is CMWFIYJNSVDNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-21-15-12-13(6-7-14(15)18(19)20)16-8-11-17-9-4-2-3-5-10-17/h6-7,12,16H,2-5,8-11H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline?
N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline has a molecular weight of 293.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline is sourced from PubChem (CID 63672136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).