N-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline

C25H38N2O2 — CID 161243666

IUPACN-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline
SMILESCCCCC(C)Nc1ccc(OCOc2ccc(NC(C)CCCC)cc2)cc1
InChIInChI=1S/C25H38N2O2/c1-5-7-9-20(3)26-22-11-15-24(16-12-22)28-19-29-25-17-13-23(14-18-25)27-21(4)10-8-6-2/h11-18,20-21,26-27H,5-10,19H2,1-4H3
InChIKeyVAIPMEZOTRDTNG-UHFFFAOYSA-N
MW398.59 g/mol
LogP7.08
Rot. Bonds14

About N-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline

N-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline (PubChem CID 161243666) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is N-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline.

Molecular Properties

Compound NameN-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline
PubChem CID161243666
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC NameN-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline
SMILESCCCCC(C)Nc1ccc(OCOc2ccc(NC(C)CCCC)cc2)cc1
InChIInChI=1S/C25H38N2O2/c1-5-7-9-20(3)26-22-11-15-24(16-12-22)28-19-29-25-17-13-23(14-18-25)27-21(4)10-8-6-2/h11-18,20-21,26-27H,5-10,19H2,1-4H3
InChIKeyVAIPMEZOTRDTNG-UHFFFAOYSA-N
XLogP7.08
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline
CID 54014240
N-hexan-2-yl-4-propoxyaniline
CID 21311820
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
2-[4-(nonan-2-ylamino)phenoxy]acetonitrile
CID 43129975
2-[4-(octan-2-ylamino)phenoxy]acetonitrile
CID 43129974
N-hexan-2-yl-4-propan-2-ylaniline
CID 43760569
N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline
CID 70605379
4-(difluoromethoxy)-N-heptan-2-ylaniline
CID 43099613
4-butan-2-yl-N-hexan-2-ylaniline
CID 43780445
4-(2-aminoethoxy)-N-pentan-2-ylaniline
CID 107886099
4-(2-methoxyethoxy)-N-pentan-2-ylaniline
CID 43734198
3-N-(4-ethoxyphenyl)butane-1,3-diamine
CID 117027044

Frequently Asked Questions

What is the IUPAC name of N-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline?
The IUPAC name of N-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline (CID 161243666) is N-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline.
What is the SMILES notation for N-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline?
The canonical SMILES for N-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline is CCCCC(C)Nc1ccc(OCOc2ccc(NC(C)CCCC)cc2)cc1.
What is the InChIKey of N-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline?
The InChIKey is VAIPMEZOTRDTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-5-7-9-20(3)26-22-11-15-24(16-12-22)28-19-29-25-17-13-23(14-18-25)27-21(4)10-8-6-2/h11-18,20-21,26-27H,5-10,19H2,1-4H3.
What are the key properties of N-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline?
N-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline has a molecular weight of 398.59 g/mol, XLogP of 7.08, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline is sourced from PubChem (CID 161243666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).