N-[[(5S,8S)-5-(3-chloro-4-methylphenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]acetamide

C21H25ClN2O — CID 70904356

IUPACN-[[(5S,8S)-5-(3-chloro-4-methylphenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]acetamide
SMILESCN[C@H]1CC[C@@H](c2ccc(C)c(Cl)c2)c2ccc(CNC(C)=O)cc21
InChIInChI=1S/C21H25ClN2O/c1-13-4-6-16(11-20(13)22)17-8-9-21(23-3)19-10-15(5-7-18(17)19)12-24-14(2)25/h4-7,10-11,17,21,23H,8-9,12H2,1-3H3,(H,24,25)/t17-,21-/m0/s1
InChIKeyDDGBWVJKHIJGMR-UWJYYQICSA-N
MW356.90 g/mol
LogP4.47
Rot. Bonds4

About N-[[(5S,8S)-5-(3-chloro-4-methylphenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]acetamide

N-[[(5S,8S)-5-(3-chloro-4-methylphenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]acetamide (PubChem CID 70904356) has the molecular formula C21H25ClN2O and a molecular weight of 356.90 g/mol. Its IUPAC name is N-[[(5S,8S)-5-(3-chloro-4-methylphenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S,8S)-5-(3-chloro-4-methylphenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]acetamide
PubChem CID70904356
Molecular FormulaC21H25ClN2O
Molecular Weight356.90 g/mol
Exact Mass356.17
IUPAC NameN-[[(5S,8S)-5-(3-chloro-4-methylphenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]acetamide
SMILESCN[C@H]1CC[C@@H](c2ccc(C)c(Cl)c2)c2ccc(CNC(C)=O)cc21
InChIInChI=1S/C21H25ClN2O/c1-13-4-6-16(11-20(13)22)17-8-9-21(23-3)19-10-15(5-7-18(17)19)12-24-14(2)25/h4-7,10-11,17,21,23H,8-9,12H2,1-3H3,(H,24,25)/t17-,21-/m0/s1
InChIKeyDDGBWVJKHIJGMR-UWJYYQICSA-N
XLogP4.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.90
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propan-2-one
CID 58129644
[(5S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methanol
CID 59274170
3-[5-(4-chloro-3-methylphenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propanamide
CID 142014609
1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propane-2-thione
CID 58129631
N-[[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]formamide
CID 87963781
N-[[5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]formamide;hydrochloride
CID 87963782
N-[4-(3-chloro-4-methylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 77395507
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(methylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 58129674
ethyl 3-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 57290632
5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-thiol
CID 142014615
(1S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 13408686
(8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride
CID 87963751

Frequently Asked Questions

What is the IUPAC name of N-[[(5S,8S)-5-(3-chloro-4-methylphenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]acetamide?
The IUPAC name of N-[[(5S,8S)-5-(3-chloro-4-methylphenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]acetamide (CID 70904356) is N-[[(5S,8S)-5-(3-chloro-4-methylphenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S,8S)-5-(3-chloro-4-methylphenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S,8S)-5-(3-chloro-4-methylphenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]acetamide is CN[C@H]1CC[C@@H](c2ccc(C)c(Cl)c2)c2ccc(CNC(C)=O)cc21.
What is the InChIKey of N-[[(5S,8S)-5-(3-chloro-4-methylphenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]acetamide?
The InChIKey is DDGBWVJKHIJGMR-UWJYYQICSA-N. The full InChI is InChI=1S/C21H25ClN2O/c1-13-4-6-16(11-20(13)22)17-8-9-21(23-3)19-10-15(5-7-18(17)19)12-24-14(2)25/h4-7,10-11,17,21,23H,8-9,12H2,1-3H3,(H,24,25)/t17-,21-/m0/s1.
What are the key properties of N-[[(5S,8S)-5-(3-chloro-4-methylphenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]acetamide?
N-[[(5S,8S)-5-(3-chloro-4-methylphenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]acetamide has a molecular weight of 356.90 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S,8S)-5-(3-chloro-4-methylphenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]acetamide is sourced from PubChem (CID 70904356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).