N-heptan-3-yl-4-methoxy-2-nitroaniline

C14H22N2O3 — CID 63947328

IUPACN-heptan-3-yl-4-methoxy-2-nitroaniline
SMILESCCCCC(CC)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-4-6-7-11(5-2)15-13-9-8-12(19-3)10-14(13)16(17)18/h8-11,15H,4-7H2,1-3H3
InChIKeyDPFKFUSGMHULDC-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.98
Rot. Bonds8

About N-heptan-3-yl-4-methoxy-2-nitroaniline

N-heptan-3-yl-4-methoxy-2-nitroaniline (PubChem CID 63947328) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is N-heptan-3-yl-4-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-heptan-3-yl-4-methoxy-2-nitroaniline
PubChem CID63947328
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC NameN-heptan-3-yl-4-methoxy-2-nitroaniline
SMILESCCCCC(CC)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-4-6-7-11(5-2)15-13-9-8-12(19-3)10-14(13)16(17)18/h8-11,15H,4-7H2,1-3H3
InChIKeyDPFKFUSGMHULDC-UHFFFAOYSA-N
XLogP3.98
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

4-chloro-N-heptan-3-yl-2-nitroaniline
CID 63944332
N-hexan-3-yl-2,4-dinitroaniline
CID 62045431
N-(3-butoxypropyl)-4-methoxy-2-nitroaniline
CID 115569626
4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 43084346
4-methoxy-N-(4-methylsulfanylbutan-2-yl)-2-nitroaniline
CID 115637717
2-chloro-N-heptan-3-yl-4-nitroaniline
CID 63944330
N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
CID 62045589
3-nitro-4-(octan-4-ylamino)benzonitrile
CID 106026522
methyl 2-(4-methoxy-2-nitroanilino)propanoate
CID 43515163
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate
CID 62004734
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 119992979

Frequently Asked Questions

What is the IUPAC name of N-heptan-3-yl-4-methoxy-2-nitroaniline?
The IUPAC name of N-heptan-3-yl-4-methoxy-2-nitroaniline (CID 63947328) is N-heptan-3-yl-4-methoxy-2-nitroaniline.
What is the SMILES notation for N-heptan-3-yl-4-methoxy-2-nitroaniline?
The canonical SMILES for N-heptan-3-yl-4-methoxy-2-nitroaniline is CCCCC(CC)Nc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of N-heptan-3-yl-4-methoxy-2-nitroaniline?
The InChIKey is DPFKFUSGMHULDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-6-7-11(5-2)15-13-9-8-12(19-3)10-14(13)16(17)18/h8-11,15H,4-7H2,1-3H3.
What are the key properties of N-heptan-3-yl-4-methoxy-2-nitroaniline?
N-heptan-3-yl-4-methoxy-2-nitroaniline has a molecular weight of 266.34 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-3-yl-4-methoxy-2-nitroaniline is sourced from PubChem (CID 63947328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).