2-amino-4-(2-methylpentyl)phenol;aniline

C18H26N2O — CID 177369380

IUPAC2-amino-4-(2-methylpentyl)phenol;aniline
SMILESCCCC(C)Cc1ccc(O)c(N)c1.Nc1ccccc1
InChIInChI=1S/C12H19NO.C6H7N/c1-3-4-9(2)7-10-5-6-12(14)11(13)8-10;7-6-4-2-1-3-5-6/h5-6,8-9,14H,3-4,7,13H2,1-2H3;1-5H,7H2
InChIKeyDZNNZFCCDPBXLN-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.22
Rot. Bonds4

About 2-amino-4-(2-methylpentyl)phenol;aniline

2-amino-4-(2-methylpentyl)phenol;aniline (PubChem CID 177369380) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-amino-4-(2-methylpentyl)phenol;aniline.

Molecular Properties

Compound Name2-amino-4-(2-methylpentyl)phenol;aniline
PubChem CID177369380
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name2-amino-4-(2-methylpentyl)phenol;aniline
SMILESCCCC(C)Cc1ccc(O)c(N)c1.Nc1ccccc1
InChIInChI=1S/C12H19NO.C6H7N/c1-3-4-9(2)7-10-5-6-12(14)11(13)8-10;7-6-4-2-1-3-5-6/h5-6,8-9,14H,3-4,7,13H2,1-2H3;1-5H,7H2
InChIKeyDZNNZFCCDPBXLN-UHFFFAOYSA-N
XLogP4.22
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-methylpentyl)phenol;aniline?
The IUPAC name of 2-amino-4-(2-methylpentyl)phenol;aniline (CID 177369380) is 2-amino-4-(2-methylpentyl)phenol;aniline.
What is the SMILES notation for 2-amino-4-(2-methylpentyl)phenol;aniline?
The canonical SMILES for 2-amino-4-(2-methylpentyl)phenol;aniline is CCCC(C)Cc1ccc(O)c(N)c1.Nc1ccccc1.
What is the InChIKey of 2-amino-4-(2-methylpentyl)phenol;aniline?
The InChIKey is DZNNZFCCDPBXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO.C6H7N/c1-3-4-9(2)7-10-5-6-12(14)11(13)8-10;7-6-4-2-1-3-5-6/h5-6,8-9,14H,3-4,7,13H2,1-2H3;1-5H,7H2.
What are the key properties of 2-amino-4-(2-methylpentyl)phenol;aniline?
2-amino-4-(2-methylpentyl)phenol;aniline has a molecular weight of 286.42 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-methylpentyl)phenol;aniline is sourced from PubChem (CID 177369380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).