N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline

C27H42N2O2 — CID 54014240

IUPACN-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline
SMILESCCCCC(C)Nc1ccc(OCCCOc2ccc(NC(C)CCCC)cc2)cc1
InChIInChI=1S/C27H42N2O2/c1-5-7-10-22(3)28-24-12-16-26(17-13-24)30-20-9-21-31-27-18-14-25(15-19-27)29-23(4)11-8-6-2/h12-19,22-23,28-29H,5-11,20-21H2,1-4H3
InChIKeyKUMXTQSXWYSVFF-UHFFFAOYSA-N
MW426.65 g/mol
LogP7.52
Rot. Bonds16

About N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline

N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline (PubChem CID 54014240) has the molecular formula C27H42N2O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline.

Molecular Properties

Compound NameN-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline
PubChem CID54014240
Molecular FormulaC27H42N2O2
Molecular Weight426.65 g/mol
Exact Mass426.32
IUPAC NameN-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline
SMILESCCCCC(C)Nc1ccc(OCCCOc2ccc(NC(C)CCCC)cc2)cc1
InChIInChI=1S/C27H42N2O2/c1-5-7-10-22(3)28-24-12-16-26(17-13-24)30-20-9-21-31-27-18-14-25(15-19-27)29-23(4)11-8-6-2/h12-19,22-23,28-29H,5-11,20-21H2,1-4H3
InChIKeyKUMXTQSXWYSVFF-UHFFFAOYSA-N
XLogP7.52
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 57.52
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-hexan-2-yl-4-propoxyaniline
CID 21311820
N-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline
CID 161243666
N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline
CID 70605379
4-(2-aminoethoxy)-N-pentan-2-ylaniline
CID 107886099
4-(2-methoxyethoxy)-N-pentan-2-ylaniline
CID 43734198
N-butan-2-yl-4-propoxyaniline
CID 21311789
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
4-(difluoromethoxy)-N-heptan-2-ylaniline
CID 43099613
N-propan-2-yl-4-propoxyaniline
CID 21311809

Frequently Asked Questions

What is the IUPAC name of N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline?
The IUPAC name of N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline (CID 54014240) is N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline.
What is the SMILES notation for N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline?
The canonical SMILES for N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline is CCCCC(C)Nc1ccc(OCCCOc2ccc(NC(C)CCCC)cc2)cc1.
What is the InChIKey of N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline?
The InChIKey is KUMXTQSXWYSVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O2/c1-5-7-10-22(3)28-24-12-16-26(17-13-24)30-20-9-21-31-27-18-14-25(15-19-27)29-23(4)11-8-6-2/h12-19,22-23,28-29H,5-11,20-21H2,1-4H3.
What are the key properties of N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline?
N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline has a molecular weight of 426.65 g/mol, XLogP of 7.52, 16 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-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline is sourced from PubChem (CID 54014240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).