N'-[3,3-dimethyl-4-(propan-2-ylamino)butyl]-N',2,2-trimethylbutane-1,4-diamine;ethane

C18H43N3 — CID 142493943

IUPACN'-[3,3-dimethyl-4-(propan-2-ylamino)butyl]-N',2,2-trimethylbutane-1,4-diamine;ethane
SMILESCC.CC(C)NCC(C)(C)CCN(C)CCC(C)(C)CN
InChIInChI=1S/C16H37N3.C2H6/c1-14(2)18-13-16(5,6)9-11-19(7)10-8-15(3,4)12-17;1-2/h14,18H,8-13,17H2,1-7H3;1-2H3
InChIKeyYJBXWZTVEFHXLD-UHFFFAOYSA-N
MW301.56 g/mol
LogP3.73
Rot. Bonds10

About N'-[3,3-dimethyl-4-(propan-2-ylamino)butyl]-N',2,2-trimethylbutane-1,4-diamine;ethane

N'-[3,3-dimethyl-4-(propan-2-ylamino)butyl]-N',2,2-trimethylbutane-1,4-diamine;ethane (PubChem CID 142493943) has the molecular formula C18H43N3 and a molecular weight of 301.56 g/mol. Its IUPAC name is N'-[3,3-dimethyl-4-(propan-2-ylamino)butyl]-N',2,2-trimethylbutane-1,4-diamine;ethane.

Molecular Properties

Compound NameN'-[3,3-dimethyl-4-(propan-2-ylamino)butyl]-N',2,2-trimethylbutane-1,4-diamine;ethane
PubChem CID142493943
Molecular FormulaC18H43N3
Molecular Weight301.56 g/mol
Exact Mass301.35
IUPAC NameN'-[3,3-dimethyl-4-(propan-2-ylamino)butyl]-N',2,2-trimethylbutane-1,4-diamine;ethane
SMILESCC.CC(C)NCC(C)(C)CCN(C)CCC(C)(C)CN
InChIInChI=1S/C16H37N3.C2H6/c1-14(2)18-13-16(5,6)9-11-19(7)10-8-15(3,4)12-17;1-2/h14,18H,8-13,17H2,1-7H3;1-2H3
InChIKeyYJBXWZTVEFHXLD-UHFFFAOYSA-N
XLogP3.73
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.56
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[3,3-dimethyl-4-(propan-2-ylamino)butyl]-N',2,2-trimethylbutane-1,4-diamine;ethane?
The IUPAC name of N'-[3,3-dimethyl-4-(propan-2-ylamino)butyl]-N',2,2-trimethylbutane-1,4-diamine;ethane (CID 142493943) is N'-[3,3-dimethyl-4-(propan-2-ylamino)butyl]-N',2,2-trimethylbutane-1,4-diamine;ethane.
What is the SMILES notation for N'-[3,3-dimethyl-4-(propan-2-ylamino)butyl]-N',2,2-trimethylbutane-1,4-diamine;ethane?
The canonical SMILES for N'-[3,3-dimethyl-4-(propan-2-ylamino)butyl]-N',2,2-trimethylbutane-1,4-diamine;ethane is CC.CC(C)NCC(C)(C)CCN(C)CCC(C)(C)CN.
What is the InChIKey of N'-[3,3-dimethyl-4-(propan-2-ylamino)butyl]-N',2,2-trimethylbutane-1,4-diamine;ethane?
The InChIKey is YJBXWZTVEFHXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H37N3.C2H6/c1-14(2)18-13-16(5,6)9-11-19(7)10-8-15(3,4)12-17;1-2/h14,18H,8-13,17H2,1-7H3;1-2H3.
What are the key properties of N'-[3,3-dimethyl-4-(propan-2-ylamino)butyl]-N',2,2-trimethylbutane-1,4-diamine;ethane?
N'-[3,3-dimethyl-4-(propan-2-ylamino)butyl]-N',2,2-trimethylbutane-1,4-diamine;ethane has a molecular weight of 301.56 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3,3-dimethyl-4-(propan-2-ylamino)butyl]-N',2,2-trimethylbutane-1,4-diamine;ethane is sourced from PubChem (CID 142493943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).