(2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine

C18H26N4O — CID 95202757

IUPAC(2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCOc1ccc2c(c1)C[C@@H](NCCCn1nc(C)nc1C)CC2
InChIInChI=1S/C18H26N4O/c1-13-20-14(2)22(21-13)10-4-9-19-17-7-5-15-6-8-18(23-3)12-16(15)11-17/h6,8,12,17,19H,4-5,7,9-11H2,1-3H3/t17-/m0/s1
InChIKeyOLMBDRFPXSTCLC-KRWDZBQOSA-N
MW314.43 g/mol
LogP2.44
Rot. Bonds6

About (2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine

(2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 95202757) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is (2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name(2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID95202757
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name(2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCOc1ccc2c(c1)C[C@@H](NCCCn1nc(C)nc1C)CC2
InChIInChI=1S/C18H26N4O/c1-13-20-14(2)22(21-13)10-4-9-19-17-7-5-15-6-8-18(23-3)12-16(15)11-17/h6,8,12,17,19H,4-5,7,9-11H2,1-3H3/t17-/m0/s1
InChIKeyOLMBDRFPXSTCLC-KRWDZBQOSA-N
XLogP2.44
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoropropyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 75441597
7-methoxy-N-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 115510465
7-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10082172
N'-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethane-1,2-diamine
CID 115510402
7-methoxy-N-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 115510457
N-[2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl]methanesulfonamide
CID 115510319
7-methoxy-N-[2-(1-methylimidazol-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 115510431
ethyl 4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butanoate
CID 115510557
6-methoxy-N-octyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 23634994
(2R)-7-methoxy-N-[(2S)-2-[(S)-methylsulfinyl]propyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 97108117
7-methoxy-N-(2-prop-2-enylsulfanylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 103901402
(2S)-6-methoxy-N-[3-(1-methylpiperidin-4-yl)oxypropyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 125444658

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of (2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine (CID 95202757) is (2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for (2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for (2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine is COc1ccc2c(c1)C[C@@H](NCCCn1nc(C)nc1C)CC2.
What is the InChIKey of (2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is OLMBDRFPXSTCLC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H26N4O/c1-13-20-14(2)22(21-13)10-4-9-19-17-7-5-15-6-8-18(23-3)12-16(15)11-17/h6,8,12,17,19H,4-5,7,9-11H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine?
(2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 314.43 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 95202757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).