N-[(3,5-dichloro-2-ethoxyphenyl)methyl]adamantan-1-amine

C19H25Cl2NO — CID 4722272

IUPACN-[(3,5-dichloro-2-ethoxyphenyl)methyl]adamantan-1-amine
SMILESCCOc1c(Cl)cc(Cl)cc1CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25Cl2NO/c1-2-23-18-15(6-16(20)7-17(18)21)11-22-19-8-12-3-13(9-19)5-14(4-12)10-19/h6-7,12-14,22H,2-5,8-11H2,1H3
InChIKeyIKNNOGYUBSKTHT-UHFFFAOYSA-N
MW354.32 g/mol
LogP5.45
Rot. Bonds5

About N-[(3,5-dichloro-2-ethoxyphenyl)methyl]adamantan-1-amine

N-[(3,5-dichloro-2-ethoxyphenyl)methyl]adamantan-1-amine (PubChem CID 4722272) has the molecular formula C19H25Cl2NO and a molecular weight of 354.32 g/mol. Its IUPAC name is N-[(3,5-dichloro-2-ethoxyphenyl)methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dichloro-2-ethoxyphenyl)methyl]adamantan-1-amine
PubChem CID4722272
Molecular FormulaC19H25Cl2NO
Molecular Weight354.32 g/mol
Exact Mass353.13
IUPAC NameN-[(3,5-dichloro-2-ethoxyphenyl)methyl]adamantan-1-amine
SMILESCCOc1c(Cl)cc(Cl)cc1CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25Cl2NO/c1-2-23-18-15(6-16(20)7-17(18)21)11-22-19-8-12-3-13(9-19)5-14(4-12)10-19/h6-7,12-14,22H,2-5,8-11H2,1H3
InChIKeyIKNNOGYUBSKTHT-UHFFFAOYSA-N
XLogP5.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.32
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]adamantan-1-amine
CID 17156949
(1R)-1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine
CID 40721680
1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine
CID 4717144
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]adamantan-1-amine
CID 66530398
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine
CID 4717208
1-[3,5-dichloro-2-(ethoxymethoxy)phenyl]-N-methylmethanamine
CID 65369787
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717180
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]adamantan-1-amine
CID 4721784
N-[[3,5-dichloro-2-(ethoxymethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 65369623
N-[(2-chlorophenyl)methyl]adamantan-1-amine
CID 4719217
N-[(4-chloro-2-fluorophenyl)methyl]adamantan-1-amine
CID 114841278
2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]acetic acid
CID 66527432

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-2-ethoxyphenyl)methyl]adamantan-1-amine?
The IUPAC name of N-[(3,5-dichloro-2-ethoxyphenyl)methyl]adamantan-1-amine (CID 4722272) is N-[(3,5-dichloro-2-ethoxyphenyl)methyl]adamantan-1-amine.
What is the SMILES notation for N-[(3,5-dichloro-2-ethoxyphenyl)methyl]adamantan-1-amine?
The canonical SMILES for N-[(3,5-dichloro-2-ethoxyphenyl)methyl]adamantan-1-amine is CCOc1c(Cl)cc(Cl)cc1CNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(3,5-dichloro-2-ethoxyphenyl)methyl]adamantan-1-amine?
The InChIKey is IKNNOGYUBSKTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2NO/c1-2-23-18-15(6-16(20)7-17(18)21)11-22-19-8-12-3-13(9-19)5-14(4-12)10-19/h6-7,12-14,22H,2-5,8-11H2,1H3.
What are the key properties of N-[(3,5-dichloro-2-ethoxyphenyl)methyl]adamantan-1-amine?
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]adamantan-1-amine has a molecular weight of 354.32 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-2-ethoxyphenyl)methyl]adamantan-1-amine is sourced from PubChem (CID 4722272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).