3,5-dimethyl-N-(pyridin-4-ylmethyl)adamantan-1-amine;dihydrochloride

C18H28Cl2N2 — CID 163325426

IUPAC3,5-dimethyl-N-(pyridin-4-ylmethyl)adamantan-1-amine;dihydrochloride
SMILESCC12CC3CC(C)(C1)CC(NCc1ccncc1)(C3)C2.Cl.Cl
InChIInChI=1S/C18H26N2.2ClH/c1-16-7-15-8-17(2,11-16)13-18(9-15,12-16)20-10-14-3-5-19-6-4-14;;/h3-6,15,20H,7-13H2,1-2H3;2*1H
InChIKeySMEBUWOVCOTLHS-UHFFFAOYSA-N
MW343.34 g/mol
LogP4.76
Rot. Bonds3

About 3,5-dimethyl-N-(pyridin-4-ylmethyl)adamantan-1-amine;dihydrochloride

3,5-dimethyl-N-(pyridin-4-ylmethyl)adamantan-1-amine;dihydrochloride (PubChem CID 163325426) has the molecular formula C18H28Cl2N2 and a molecular weight of 343.34 g/mol. Its IUPAC name is 3,5-dimethyl-N-(pyridin-4-ylmethyl)adamantan-1-amine;dihydrochloride.

Molecular Properties

Compound Name3,5-dimethyl-N-(pyridin-4-ylmethyl)adamantan-1-amine;dihydrochloride
PubChem CID163325426
Molecular FormulaC18H28Cl2N2
Molecular Weight343.34 g/mol
Exact Mass342.16
IUPAC Name3,5-dimethyl-N-(pyridin-4-ylmethyl)adamantan-1-amine;dihydrochloride
SMILESCC12CC3CC(C)(C1)CC(NCc1ccncc1)(C3)C2.Cl.Cl
InChIInChI=1S/C18H26N2.2ClH/c1-16-7-15-8-17(2,11-16)13-18(9-15,12-16)20-10-14-3-5-19-6-4-14;;/h3-6,15,20H,7-13H2,1-2H3;2*1H
InChIKeySMEBUWOVCOTLHS-UHFFFAOYSA-N
XLogP4.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,5R)-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 51427600
3,5-dimethyl-N-(pyridin-2-ylmethyl)adamantan-1-amine
CID 4723801
N-[(5-bromothiophen-3-yl)methyl]-3,5-dimethyladamantan-1-amine
CID 79997643
N-[(2,5-dimethylpyrazol-3-yl)methyl]-3,5-dimethyladamantan-1-amine
CID 79997673
4-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]pyridine
CID 79998455
3,5-dimethyl-N-(2-phenylethyl)adamantan-1-amine
CID 17157081
N-[(2,3-dichlorophenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 4719250
3,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]adamantan-1-amine
CID 4719008
(3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 35698153
(3S,5R)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 51989061
(3S,5R)-3,5-dimethyl-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]adamantan-1-amine
CID 51988104
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 4721872

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(pyridin-4-ylmethyl)adamantan-1-amine;dihydrochloride?
The IUPAC name of 3,5-dimethyl-N-(pyridin-4-ylmethyl)adamantan-1-amine;dihydrochloride (CID 163325426) is 3,5-dimethyl-N-(pyridin-4-ylmethyl)adamantan-1-amine;dihydrochloride.
What is the SMILES notation for 3,5-dimethyl-N-(pyridin-4-ylmethyl)adamantan-1-amine;dihydrochloride?
The canonical SMILES for 3,5-dimethyl-N-(pyridin-4-ylmethyl)adamantan-1-amine;dihydrochloride is CC12CC3CC(C)(C1)CC(NCc1ccncc1)(C3)C2.Cl.Cl.
What is the InChIKey of 3,5-dimethyl-N-(pyridin-4-ylmethyl)adamantan-1-amine;dihydrochloride?
The InChIKey is SMEBUWOVCOTLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2.2ClH/c1-16-7-15-8-17(2,11-16)13-18(9-15,12-16)20-10-14-3-5-19-6-4-14;;/h3-6,15,20H,7-13H2,1-2H3;2*1H.
What are the key properties of 3,5-dimethyl-N-(pyridin-4-ylmethyl)adamantan-1-amine;dihydrochloride?
3,5-dimethyl-N-(pyridin-4-ylmethyl)adamantan-1-amine;dihydrochloride has a molecular weight of 343.34 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(pyridin-4-ylmethyl)adamantan-1-amine;dihydrochloride is sourced from PubChem (CID 163325426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).