1-(4-chlorophenyl)-2-ethyl-N,N-dimethyl-4-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butan-1-amine

C25H31ClN2O — CID 69038198

IUPAC1-(4-chlorophenyl)-2-ethyl-N,N-dimethyl-4-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butan-1-amine
SMILESCCC(CCC1OCCc2c1[nH]c1ccccc21)C(c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C25H31ClN2O/c1-4-17(25(28(2)3)18-9-12-19(26)13-10-18)11-14-23-24-21(15-16-29-23)20-7-5-6-8-22(20)27-24/h5-10,12-13,17,23,25,27H,4,11,14-16H2,1-3H3
InChIKeyBHLMQTZJLVYTOW-UHFFFAOYSA-N
MW410.99 g/mol
LogP6.54
Rot. Bonds7

About 1-(4-chlorophenyl)-2-ethyl-N,N-dimethyl-4-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butan-1-amine

1-(4-chlorophenyl)-2-ethyl-N,N-dimethyl-4-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butan-1-amine (PubChem CID 69038198) has the molecular formula C25H31ClN2O and a molecular weight of 410.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-ethyl-N,N-dimethyl-4-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butan-1-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-ethyl-N,N-dimethyl-4-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butan-1-amine
PubChem CID69038198
Molecular FormulaC25H31ClN2O
Molecular Weight410.99 g/mol
Exact Mass410.21
IUPAC Name1-(4-chlorophenyl)-2-ethyl-N,N-dimethyl-4-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butan-1-amine
SMILESCCC(CCC1OCCc2c1[nH]c1ccccc21)C(c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C25H31ClN2O/c1-4-17(25(28(2)3)18-9-12-19(26)13-10-18)11-14-23-24-21(15-16-29-23)20-7-5-6-8-22(20)27-24/h5-10,12-13,17,23,25,27H,4,11,14-16H2,1-3H3
InChIKeyBHLMQTZJLVYTOW-UHFFFAOYSA-N
XLogP6.54
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.99
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-dimethyl-1-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)-3-thiophen-3-ylpentan-3-amine
CID 69380255
(1R)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 770530
1,7-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indole
CID 102369202
(1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 92870612
(1R)-6-chloro-1-phenyl-1,3,4,9-tetrahydropyrano[3,4-b]indole
CID 132967000
3-ethyl-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 10511740
2-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol
CID 122367996
N-acetyl-N-ethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 118884588
2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanamine;dihydrochloride
CID 132585352
(1S)-1-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-1-ol
CID 24840664
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 6419924
(15S)-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene
CID 146507207

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-ethyl-N,N-dimethyl-4-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butan-1-amine?
The IUPAC name of 1-(4-chlorophenyl)-2-ethyl-N,N-dimethyl-4-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butan-1-amine (CID 69038198) is 1-(4-chlorophenyl)-2-ethyl-N,N-dimethyl-4-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butan-1-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-2-ethyl-N,N-dimethyl-4-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butan-1-amine?
The canonical SMILES for 1-(4-chlorophenyl)-2-ethyl-N,N-dimethyl-4-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butan-1-amine is CCC(CCC1OCCc2c1[nH]c1ccccc21)C(c1ccc(Cl)cc1)N(C)C.
What is the InChIKey of 1-(4-chlorophenyl)-2-ethyl-N,N-dimethyl-4-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butan-1-amine?
The InChIKey is BHLMQTZJLVYTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O/c1-4-17(25(28(2)3)18-9-12-19(26)13-10-18)11-14-23-24-21(15-16-29-23)20-7-5-6-8-22(20)27-24/h5-10,12-13,17,23,25,27H,4,11,14-16H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-2-ethyl-N,N-dimethyl-4-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butan-1-amine?
1-(4-chlorophenyl)-2-ethyl-N,N-dimethyl-4-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butan-1-amine has a molecular weight of 410.99 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-ethyl-N,N-dimethyl-4-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)butan-1-amine is sourced from PubChem (CID 69038198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).