4-nitro-3-[(4S)-4-propoxyazepan-1-yl]aniline

C15H23N3O3 — CID 124626175

IUPAC4-nitro-3-[(4S)-4-propoxyazepan-1-yl]aniline
SMILESCCCO[C@H]1CCCN(c2cc(N)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H23N3O3/c1-2-10-21-13-4-3-8-17(9-7-13)15-11-12(16)5-6-14(15)18(19)20/h5-6,11,13H,2-4,7-10,16H2,1H3/t13-/m0/s1
InChIKeyZYJWPZNSPYGZFV-ZDUSSCGKSA-N
MW293.37 g/mol
LogP2.96
Rot. Bonds5

About 4-nitro-3-[(4S)-4-propoxyazepan-1-yl]aniline

4-nitro-3-[(4S)-4-propoxyazepan-1-yl]aniline (PubChem CID 124626175) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-nitro-3-[(4S)-4-propoxyazepan-1-yl]aniline.

Molecular Properties

Compound Name4-nitro-3-[(4S)-4-propoxyazepan-1-yl]aniline
PubChem CID124626175
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name4-nitro-3-[(4S)-4-propoxyazepan-1-yl]aniline
SMILESCCCO[C@H]1CCCN(c2cc(N)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H23N3O3/c1-2-10-21-13-4-3-8-17(9-7-13)15-11-12(16)5-6-14(15)18(19)20/h5-6,11,13H,2-4,7-10,16H2,1H3/t13-/m0/s1
InChIKeyZYJWPZNSPYGZFV-ZDUSSCGKSA-N
XLogP2.96
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid
CID 120963881
4-ethoxy-1-(2-nitrophenyl)piperidine
CID 133271369
3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline
CID 122159827
4-(2-methoxyethoxy)-1-(4-methyl-2-nitrophenyl)piperidine
CID 133389723
3-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-4-nitroaniline
CID 122139989
3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid
CID 82768863
3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79735870
3-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79736549
(2-hydroxy-3-nitrophenyl)-[(4R)-4-propoxyazepan-1-yl]methanone
CID 99635860
(3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride
CID 119780021
3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde
CID 155923727
4-(2-methoxyethoxy)-1-(2-methyl-4-nitrophenyl)piperidine
CID 133448476

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[(4S)-4-propoxyazepan-1-yl]aniline?
The IUPAC name of 4-nitro-3-[(4S)-4-propoxyazepan-1-yl]aniline (CID 124626175) is 4-nitro-3-[(4S)-4-propoxyazepan-1-yl]aniline.
What is the SMILES notation for 4-nitro-3-[(4S)-4-propoxyazepan-1-yl]aniline?
The canonical SMILES for 4-nitro-3-[(4S)-4-propoxyazepan-1-yl]aniline is CCCO[C@H]1CCCN(c2cc(N)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-nitro-3-[(4S)-4-propoxyazepan-1-yl]aniline?
The InChIKey is ZYJWPZNSPYGZFV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-2-10-21-13-4-3-8-17(9-7-13)15-11-12(16)5-6-14(15)18(19)20/h5-6,11,13H,2-4,7-10,16H2,1H3/t13-/m0/s1.
What are the key properties of 4-nitro-3-[(4S)-4-propoxyazepan-1-yl]aniline?
4-nitro-3-[(4S)-4-propoxyazepan-1-yl]aniline has a molecular weight of 293.37 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[(4S)-4-propoxyazepan-1-yl]aniline is sourced from PubChem (CID 124626175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).