4-(1-adamantyl)aniline;hydrochloride

C16H22ClN — CID 2771137

IUPAC4-(1-adamantyl)aniline;hydrochloride
SMILESCl.Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C16H21N.ClH/c17-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;/h1-4,11-13H,5-10,17H2;1H
InChIKeyNRAKTESVTUZFBK-UHFFFAOYSA-N
MW263.81 g/mol
LogP4.16
Rot. Bonds1

About 4-(1-adamantyl)aniline;hydrochloride

4-(1-adamantyl)aniline;hydrochloride (PubChem CID 2771137) has the molecular formula C16H22ClN and a molecular weight of 263.81 g/mol. Its IUPAC name is 4-(1-adamantyl)aniline;hydrochloride.

Molecular Properties

Compound Name4-(1-adamantyl)aniline;hydrochloride
PubChem CID2771137
Molecular FormulaC16H22ClN
Molecular Weight263.81 g/mol
Exact Mass263.14
IUPAC Name4-(1-adamantyl)aniline;hydrochloride
SMILESCl.Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C16H21N.ClH/c17-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;/h1-4,11-13H,5-10,17H2;1H
InChIKeyNRAKTESVTUZFBK-UHFFFAOYSA-N
XLogP4.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.81
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Aminobiphenyl
CID 7102
(1,1'-Biphenyl)-4-amine, hydrochloride (1:1)
CID 5284341
Benzenamine, 4-(triphenylmethyl)-
CID 89914
4-Tert-Butylaniline
CID 69861
2,4-Bis(p-aminobenzyl)aniline
CID 33182
4-(Adamantan-1-yl)aniline
CID 598544
4-Cyclohexylbenzenamine
CID 80764
4,4''-Diaminoterphenyl
CID 104949
Benzenamine, 4,4'-cyclohexylidenebis[2-methyl-
CID 80920
Benzeneamine, 4,4',4''-methylidynetris-
CID 68356
4,4'-(1,4-Phenylenediisopropylidene)bisaniline
CID 75930
Benzidine hydrochloride
CID 61741

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)aniline;hydrochloride?
The IUPAC name of 4-(1-adamantyl)aniline;hydrochloride (CID 2771137) is 4-(1-adamantyl)aniline;hydrochloride.
What is the SMILES notation for 4-(1-adamantyl)aniline;hydrochloride?
The canonical SMILES for 4-(1-adamantyl)aniline;hydrochloride is Cl.Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-(1-adamantyl)aniline;hydrochloride?
The InChIKey is NRAKTESVTUZFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N.ClH/c17-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;/h1-4,11-13H,5-10,17H2;1H.
What are the key properties of 4-(1-adamantyl)aniline;hydrochloride?
4-(1-adamantyl)aniline;hydrochloride has a molecular weight of 263.81 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)aniline;hydrochloride is sourced from PubChem (CID 2771137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).