(3S,5R)-3,5-dimethyl-N-[(2-propoxynaphthalen-1-yl)methyl]adamantan-1-amine

C26H35NO — CID 29225434

IUPAC(3S,5R)-3,5-dimethyl-N-[(2-propoxynaphthalen-1-yl)methyl]adamantan-1-amine
SMILESCCCOc1ccc2ccccc2c1CNC12CC3C[C@@](C)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C26H35NO/c1-4-11-28-23-10-9-20-7-5-6-8-21(20)22(23)15-27-26-14-19-12-24(2,17-26)16-25(3,13-19)18-26/h5-10,19,27H,4,11-18H2,1-3H3/t19?,24-,25+,26?
InChIKeyPMHNQSUFSQYCIJ-JZHSQQRGSA-N
MW377.57 g/mol
LogP6.47
Rot. Bonds6

About (3S,5R)-3,5-dimethyl-N-[(2-propoxynaphthalen-1-yl)methyl]adamantan-1-amine

(3S,5R)-3,5-dimethyl-N-[(2-propoxynaphthalen-1-yl)methyl]adamantan-1-amine (PubChem CID 29225434) has the molecular formula C26H35NO and a molecular weight of 377.57 g/mol. Its IUPAC name is (3S,5R)-3,5-dimethyl-N-[(2-propoxynaphthalen-1-yl)methyl]adamantan-1-amine.

Molecular Properties

Compound Name(3S,5R)-3,5-dimethyl-N-[(2-propoxynaphthalen-1-yl)methyl]adamantan-1-amine
PubChem CID29225434
Molecular FormulaC26H35NO
Molecular Weight377.57 g/mol
Exact Mass377.27
IUPAC Name(3S,5R)-3,5-dimethyl-N-[(2-propoxynaphthalen-1-yl)methyl]adamantan-1-amine
SMILESCCCOc1ccc2ccccc2c1CNC12CC3C[C@@](C)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C26H35NO/c1-4-11-28-23-10-9-20-7-5-6-8-21(20)22(23)15-27-26-14-19-12-24(2,17-26)16-25(3,13-19)18-26/h5-10,19,27H,4,11-18H2,1-3H3/t19?,24-,25+,26?
InChIKeyPMHNQSUFSQYCIJ-JZHSQQRGSA-N
XLogP6.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-3,5-dimethyladamantan-1-amine
CID 4721832
1-ethyl-2-propoxynaphthalene
CID 129259410
3,5-dimethyl-N-(pyridin-2-ylmethyl)adamantan-1-amine
CID 4723801
3-butoxy-N-[(2-propoxynaphthalen-1-yl)methyl]propan-1-amine
CID 29225674
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66536745
(3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 40722157
(3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 41495393
(1S)-1-phenyl-N-[(2-propoxynaphthalen-1-yl)methyl]ethanamine
CID 29225446
3-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylamino]adamantan-1-ol
CID 17216503
(3R,5S)-3,5-dimethyl-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]adamantan-1-amine
CID 51990567
(3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 35698153
N-[[2-(2-phenylethoxy)naphthalen-1-yl]methyl]ethanamine
CID 54804704

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dimethyl-N-[(2-propoxynaphthalen-1-yl)methyl]adamantan-1-amine?
The IUPAC name of (3S,5R)-3,5-dimethyl-N-[(2-propoxynaphthalen-1-yl)methyl]adamantan-1-amine (CID 29225434) is (3S,5R)-3,5-dimethyl-N-[(2-propoxynaphthalen-1-yl)methyl]adamantan-1-amine.
What is the SMILES notation for (3S,5R)-3,5-dimethyl-N-[(2-propoxynaphthalen-1-yl)methyl]adamantan-1-amine?
The canonical SMILES for (3S,5R)-3,5-dimethyl-N-[(2-propoxynaphthalen-1-yl)methyl]adamantan-1-amine is CCCOc1ccc2ccccc2c1CNC12CC3C[C@@](C)(C1)C[C@](C)(C3)C2.
What is the InChIKey of (3S,5R)-3,5-dimethyl-N-[(2-propoxynaphthalen-1-yl)methyl]adamantan-1-amine?
The InChIKey is PMHNQSUFSQYCIJ-JZHSQQRGSA-N. The full InChI is InChI=1S/C26H35NO/c1-4-11-28-23-10-9-20-7-5-6-8-21(20)22(23)15-27-26-14-19-12-24(2,17-26)16-25(3,13-19)18-26/h5-10,19,27H,4,11-18H2,1-3H3/t19?,24-,25+,26?.
What are the key properties of (3S,5R)-3,5-dimethyl-N-[(2-propoxynaphthalen-1-yl)methyl]adamantan-1-amine?
(3S,5R)-3,5-dimethyl-N-[(2-propoxynaphthalen-1-yl)methyl]adamantan-1-amine has a molecular weight of 377.57 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-dimethyl-N-[(2-propoxynaphthalen-1-yl)methyl]adamantan-1-amine is sourced from PubChem (CID 29225434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).