1-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)ethane-1,2-diamine

C11H18N4 — CID 140544732

IUPAC1-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)ethane-1,2-diamine
SMILESNCC(N)c1ccc2c(n1)CCNCC2
InChIInChI=1S/C11H18N4/c12-7-9(13)11-2-1-8-3-5-14-6-4-10(8)15-11/h1-2,9,14H,3-7,12-13H2
InChIKeyPKSKXLSXXVHVSK-UHFFFAOYSA-N
MW206.29 g/mol
LogP-0.27
Rot. Bonds2

About 1-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)ethane-1,2-diamine

1-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)ethane-1,2-diamine (PubChem CID 140544732) has the molecular formula C11H18N4 and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)ethane-1,2-diamine
PubChem CID140544732
Molecular FormulaC11H18N4
Molecular Weight206.29 g/mol
Exact Mass206.15
IUPAC Name1-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)ethane-1,2-diamine
SMILESNCC(N)c1ccc2c(n1)CCNCC2
InChIInChI=1S/C11H18N4/c12-7-9(13)11-2-1-8-3-5-14-6-4-10(8)15-11/h1-2,9,14H,3-7,12-13H2
InChIKeyPKSKXLSXXVHVSK-UHFFFAOYSA-N
XLogP-0.27
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)ethane-1,2-diamine?
The IUPAC name of 1-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)ethane-1,2-diamine (CID 140544732) is 1-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)ethane-1,2-diamine is NCC(N)c1ccc2c(n1)CCNCC2.
What is the InChIKey of 1-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)ethane-1,2-diamine?
The InChIKey is PKSKXLSXXVHVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4/c12-7-9(13)11-2-1-8-3-5-14-6-4-10(8)15-11/h1-2,9,14H,3-7,12-13H2.
What are the key properties of 1-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)ethane-1,2-diamine?
1-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)ethane-1,2-diamine has a molecular weight of 206.29 g/mol, XLogP of -0.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 140544732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).