N'-(7-butan-2-yl-2H-azepin-4-yl)-N,N'-diethylethane-1,2-diamine

C16H29N3 — CID 139538969

IUPACN'-(7-butan-2-yl-2H-azepin-4-yl)-N,N'-diethylethane-1,2-diamine
SMILESCCNCCN(CC)C1=CCN=C(C(C)CC)C=C1
InChIInChI=1S/C16H29N3/c1-5-14(4)16-9-8-15(10-11-18-16)19(7-3)13-12-17-6-2/h8-10,14,17H,5-7,11-13H2,1-4H3
InChIKeyVGHZVHUDSUSDKC-UHFFFAOYSA-N
MW263.43 g/mol
LogP2.86
Rot. Bonds8

About N'-(7-butan-2-yl-2H-azepin-4-yl)-N,N'-diethylethane-1,2-diamine

N'-(7-butan-2-yl-2H-azepin-4-yl)-N,N'-diethylethane-1,2-diamine (PubChem CID 139538969) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is N'-(7-butan-2-yl-2H-azepin-4-yl)-N,N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(7-butan-2-yl-2H-azepin-4-yl)-N,N'-diethylethane-1,2-diamine
PubChem CID139538969
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC NameN'-(7-butan-2-yl-2H-azepin-4-yl)-N,N'-diethylethane-1,2-diamine
SMILESCCNCCN(CC)C1=CCN=C(C(C)CC)C=C1
InChIInChI=1S/C16H29N3/c1-5-14(4)16-9-8-15(10-11-18-16)19(7-3)13-12-17-6-2/h8-10,14,17H,5-7,11-13H2,1-4H3
InChIKeyVGHZVHUDSUSDKC-UHFFFAOYSA-N
XLogP2.86
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(7-butan-2-yl-2H-azepin-4-yl)-N,N'-diethylethane-1,2-diamine?
The IUPAC name of N'-(7-butan-2-yl-2H-azepin-4-yl)-N,N'-diethylethane-1,2-diamine (CID 139538969) is N'-(7-butan-2-yl-2H-azepin-4-yl)-N,N'-diethylethane-1,2-diamine.
What is the SMILES notation for N'-(7-butan-2-yl-2H-azepin-4-yl)-N,N'-diethylethane-1,2-diamine?
The canonical SMILES for N'-(7-butan-2-yl-2H-azepin-4-yl)-N,N'-diethylethane-1,2-diamine is CCNCCN(CC)C1=CCN=C(C(C)CC)C=C1.
What is the InChIKey of N'-(7-butan-2-yl-2H-azepin-4-yl)-N,N'-diethylethane-1,2-diamine?
The InChIKey is VGHZVHUDSUSDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3/c1-5-14(4)16-9-8-15(10-11-18-16)19(7-3)13-12-17-6-2/h8-10,14,17H,5-7,11-13H2,1-4H3.
What are the key properties of N'-(7-butan-2-yl-2H-azepin-4-yl)-N,N'-diethylethane-1,2-diamine?
N'-(7-butan-2-yl-2H-azepin-4-yl)-N,N'-diethylethane-1,2-diamine has a molecular weight of 263.43 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-butan-2-yl-2H-azepin-4-yl)-N,N'-diethylethane-1,2-diamine is sourced from PubChem (CID 139538969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).