N',N'-di(propan-2-yl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)ethane-1,2-diamine

C14H29N3 — CID 2123844

IUPACN',N'-di(propan-2-yl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNC1=NCCCCC1)C(C)C
InChIInChI=1S/C14H29N3/c1-12(2)17(13(3)4)11-10-16-14-8-6-5-7-9-15-14/h12-13H,5-11H2,1-4H3,(H,15,16)
InChIKeyCCIWFJVKNICXCK-UHFFFAOYSA-N
MW239.41 g/mol
LogP2.67
Rot. Bonds5

About N',N'-di(propan-2-yl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)ethane-1,2-diamine

N',N'-di(propan-2-yl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)ethane-1,2-diamine (PubChem CID 2123844) has the molecular formula C14H29N3 and a molecular weight of 239.41 g/mol. Its IUPAC name is N',N'-di(propan-2-yl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-di(propan-2-yl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)ethane-1,2-diamine
PubChem CID2123844
Molecular FormulaC14H29N3
Molecular Weight239.41 g/mol
Exact Mass239.24
IUPAC NameN',N'-di(propan-2-yl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNC1=NCCCCC1)C(C)C
InChIInChI=1S/C14H29N3/c1-12(2)17(13(3)4)11-10-16-14-8-6-5-7-9-15-14/h12-13H,5-11H2,1-4H3,(H,15,16)
InChIKeyCCIWFJVKNICXCK-UHFFFAOYSA-N
XLogP2.67
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N',N'-di(propan-2-yl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)ethane-1,2-diamine?
The IUPAC name of N',N'-di(propan-2-yl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)ethane-1,2-diamine (CID 2123844) is N',N'-di(propan-2-yl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)ethane-1,2-diamine.
What is the SMILES notation for N',N'-di(propan-2-yl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)ethane-1,2-diamine?
The canonical SMILES for N',N'-di(propan-2-yl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)ethane-1,2-diamine is CC(C)N(CCNC1=NCCCCC1)C(C)C.
What is the InChIKey of N',N'-di(propan-2-yl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)ethane-1,2-diamine?
The InChIKey is CCIWFJVKNICXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3/c1-12(2)17(13(3)4)11-10-16-14-8-6-5-7-9-15-14/h12-13H,5-11H2,1-4H3,(H,15,16).
What are the key properties of N',N'-di(propan-2-yl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)ethane-1,2-diamine?
N',N'-di(propan-2-yl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)ethane-1,2-diamine has a molecular weight of 239.41 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-di(propan-2-yl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)ethane-1,2-diamine is sourced from PubChem (CID 2123844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).