N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine

C23H28ClNO2S — CID 4721798

IUPACN-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine
SMILESCOc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1cccs1
InChIInChI=1S/C23H28ClNO2S/c1-26-21-9-18(8-20(24)22(21)27-14-19-3-2-4-28-19)13-25-23-10-15-5-16(11-23)7-17(6-15)12-23/h2-4,8-9,15-17,25H,5-7,10-14H2,1H3
InChIKeyHHNIBWWFXHCXPJ-UHFFFAOYSA-N
MW418.00 g/mol
LogP6.05
Rot. Bonds7

About N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine

N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine (PubChem CID 4721798) has the molecular formula C23H28ClNO2S and a molecular weight of 418.00 g/mol. Its IUPAC name is N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine
PubChem CID4721798
Molecular FormulaC23H28ClNO2S
Molecular Weight418.00 g/mol
Exact Mass417.15
IUPAC NameN-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine
SMILESCOc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1cccs1
InChIInChI=1S/C23H28ClNO2S/c1-26-21-9-18(8-20(24)22(21)27-14-19-3-2-4-28-19)13-25-23-10-15-5-16(11-23)7-17(6-15)12-23/h2-4,8-9,15-17,25H,5-7,10-14H2,1H3
InChIKeyHHNIBWWFXHCXPJ-UHFFFAOYSA-N
XLogP6.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.00
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine with MolForge

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Related Compounds

1-[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 17290121
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 4715962
3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]adamantan-1-ol
CID 17216601
(2S)-1-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol
CID 7248523
2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride
CID 21233301
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine
CID 4717208
N'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17333153
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 2997364
[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-cycloheptylazanium
CID 8637930
(1S)-2-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylethanol
CID 8637889
(5S,7R)-3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]adamantan-1-ol
CID 27866400
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine
CID 66536735

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine?
The IUPAC name of N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine (CID 4721798) is N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine.
What is the SMILES notation for N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine?
The canonical SMILES for N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine is COc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1cccs1.
What is the InChIKey of N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine?
The InChIKey is HHNIBWWFXHCXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO2S/c1-26-21-9-18(8-20(24)22(21)27-14-19-3-2-4-28-19)13-25-23-10-15-5-16(11-23)7-17(6-15)12-23/h2-4,8-9,15-17,25H,5-7,10-14H2,1H3.
What are the key properties of N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine?
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine has a molecular weight of 418.00 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine is sourced from PubChem (CID 4721798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).