(4S)-4-(azepan-1-yl)-N,N-diethyl-1,2,3,4-tetrahydroisoquinolin-7-amine

C19H31N3 — CID 9170280

IUPAC(4S)-4-(azepan-1-yl)-N,N-diethyl-1,2,3,4-tetrahydroisoquinolin-7-amine
SMILESCCN(CC)c1ccc2c(c1)CNC[C@H]2N1CCCCCC1
InChIInChI=1S/C19H31N3/c1-3-21(4-2)17-9-10-18-16(13-17)14-20-15-19(18)22-11-7-5-6-8-12-22/h9-10,13,19-20H,3-8,11-12,14-15H2,1-2H3/t19-/m1/s1
InChIKeyRVFBWPGLEDZUMP-LJQANCHMSA-N
MW301.48 g/mol
LogP3.55
Rot. Bonds4

About (4S)-4-(azepan-1-yl)-N,N-diethyl-1,2,3,4-tetrahydroisoquinolin-7-amine

(4S)-4-(azepan-1-yl)-N,N-diethyl-1,2,3,4-tetrahydroisoquinolin-7-amine (PubChem CID 9170280) has the molecular formula C19H31N3 and a molecular weight of 301.48 g/mol. Its IUPAC name is (4S)-4-(azepan-1-yl)-N,N-diethyl-1,2,3,4-tetrahydroisoquinolin-7-amine.

Molecular Properties

Compound Name(4S)-4-(azepan-1-yl)-N,N-diethyl-1,2,3,4-tetrahydroisoquinolin-7-amine
PubChem CID9170280
Molecular FormulaC19H31N3
Molecular Weight301.48 g/mol
Exact Mass301.25
IUPAC Name(4S)-4-(azepan-1-yl)-N,N-diethyl-1,2,3,4-tetrahydroisoquinolin-7-amine
SMILESCCN(CC)c1ccc2c(c1)CNC[C@H]2N1CCCCCC1
InChIInChI=1S/C19H31N3/c1-3-21(4-2)17-9-10-18-16(13-17)14-20-15-19(18)22-11-7-5-6-8-12-22/h9-10,13,19-20H,3-8,11-12,14-15H2,1-2H3/t19-/m1/s1
InChIKeyRVFBWPGLEDZUMP-LJQANCHMSA-N
XLogP3.55
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(4S)-N,N-diethyl-4-piperidin-1-yl-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 9170274
(4R)-N,N-dimethyl-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 9170181
(4S)-7-fluoro-4-piperidin-1-yl-1,2,3,4-tetrahydroisoquinoline
CID 9169081
(4R)-7-methyl-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroisoquinoline
CID 9170495
(8R)-8-piperidin-1-yl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 9170114
(4R)-4-N,4-N-diethyl-7-N,7-N-dimethyl-1,2,3,4-tetrahydroisoquinoline-4,7-diamine
CID 9170136
(4S)-7-ethoxy-4-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 9169669
(4R)-5-fluoro-4-piperidin-1-yl-1,2,3,4-tetrahydroisoquinoline
CID 9168839
4-[(4S)-7-fluoro-1,2,3,4-tetrahydroisoquinolin-4-yl]morpholine
CID 9169018
(4R)-7-ethoxy-4-(4-ethylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 9169681
(4R)-7-methoxy-4-(4-propylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 9169422
4-(4-methyl-1,4-diazepan-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 63938382

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(azepan-1-yl)-N,N-diethyl-1,2,3,4-tetrahydroisoquinolin-7-amine?
The IUPAC name of (4S)-4-(azepan-1-yl)-N,N-diethyl-1,2,3,4-tetrahydroisoquinolin-7-amine (CID 9170280) is (4S)-4-(azepan-1-yl)-N,N-diethyl-1,2,3,4-tetrahydroisoquinolin-7-amine.
What is the SMILES notation for (4S)-4-(azepan-1-yl)-N,N-diethyl-1,2,3,4-tetrahydroisoquinolin-7-amine?
The canonical SMILES for (4S)-4-(azepan-1-yl)-N,N-diethyl-1,2,3,4-tetrahydroisoquinolin-7-amine is CCN(CC)c1ccc2c(c1)CNC[C@H]2N1CCCCCC1.
What is the InChIKey of (4S)-4-(azepan-1-yl)-N,N-diethyl-1,2,3,4-tetrahydroisoquinolin-7-amine?
The InChIKey is RVFBWPGLEDZUMP-LJQANCHMSA-N. The full InChI is InChI=1S/C19H31N3/c1-3-21(4-2)17-9-10-18-16(13-17)14-20-15-19(18)22-11-7-5-6-8-12-22/h9-10,13,19-20H,3-8,11-12,14-15H2,1-2H3/t19-/m1/s1.
What are the key properties of (4S)-4-(azepan-1-yl)-N,N-diethyl-1,2,3,4-tetrahydroisoquinolin-7-amine?
(4S)-4-(azepan-1-yl)-N,N-diethyl-1,2,3,4-tetrahydroisoquinolin-7-amine has a molecular weight of 301.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(azepan-1-yl)-N,N-diethyl-1,2,3,4-tetrahydroisoquinolin-7-amine is sourced from PubChem (CID 9170280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).