4-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(3S)-3-methylhexyl]pyridine-3,4-diamine

C21H29N3 — CID 71011222

IUPAC4-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(3S)-3-methylhexyl]pyridine-3,4-diamine
SMILESCCC[C@H](C)CCc1cc(N[C@@H]2CCc3ccccc32)c(N)cn1
InChIInChI=1S/C21H29N3/c1-3-6-15(2)9-11-17-13-21(19(22)14-23-17)24-20-12-10-16-7-4-5-8-18(16)20/h4-5,7-8,13-15,20H,3,6,9-12,22H2,1-2H3,(H,23,24)/t15-,20+/m0/s1
InChIKeyRQJCOLUNELXGJR-MGPUTAFESA-N
MW323.48 g/mol
LogP5.13
Rot. Bonds7

About 4-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(3S)-3-methylhexyl]pyridine-3,4-diamine

4-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(3S)-3-methylhexyl]pyridine-3,4-diamine (PubChem CID 71011222) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 4-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(3S)-3-methylhexyl]pyridine-3,4-diamine.

Molecular Properties

Compound Name4-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(3S)-3-methylhexyl]pyridine-3,4-diamine
PubChem CID71011222
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name4-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(3S)-3-methylhexyl]pyridine-3,4-diamine
SMILESCCC[C@H](C)CCc1cc(N[C@@H]2CCc3ccccc32)c(N)cn1
InChIInChI=1S/C21H29N3/c1-3-6-15(2)9-11-17-13-21(19(22)14-23-17)24-20-12-10-16-7-4-5-8-18(16)20/h4-5,7-8,13-15,20H,3,6,9-12,22H2,1-2H3,(H,23,24)/t15-,20+/m0/s1
InChIKeyRQJCOLUNELXGJR-MGPUTAFESA-N
XLogP5.13
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(3S)-3-methylhexyl]pyridine-3,4-diamine?
The IUPAC name of 4-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(3S)-3-methylhexyl]pyridine-3,4-diamine (CID 71011222) is 4-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(3S)-3-methylhexyl]pyridine-3,4-diamine.
What is the SMILES notation for 4-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(3S)-3-methylhexyl]pyridine-3,4-diamine?
The canonical SMILES for 4-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(3S)-3-methylhexyl]pyridine-3,4-diamine is CCC[C@H](C)CCc1cc(N[C@@H]2CCc3ccccc32)c(N)cn1.
What is the InChIKey of 4-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(3S)-3-methylhexyl]pyridine-3,4-diamine?
The InChIKey is RQJCOLUNELXGJR-MGPUTAFESA-N. The full InChI is InChI=1S/C21H29N3/c1-3-6-15(2)9-11-17-13-21(19(22)14-23-17)24-20-12-10-16-7-4-5-8-18(16)20/h4-5,7-8,13-15,20H,3,6,9-12,22H2,1-2H3,(H,23,24)/t15-,20+/m0/s1.
What are the key properties of 4-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(3S)-3-methylhexyl]pyridine-3,4-diamine?
4-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(3S)-3-methylhexyl]pyridine-3,4-diamine has a molecular weight of 323.48 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(3S)-3-methylhexyl]pyridine-3,4-diamine is sourced from PubChem (CID 71011222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).