N'-[3-(3,3-dimethylbutylamino)propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine

C18H42N4 — CID 45269599

IUPACN'-[3-(3,3-dimethylbutylamino)propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine
SMILESCCNCCCNCCCCNCCCNCCC(C)(C)C
InChIInChI=1S/C18H42N4/c1-5-19-13-8-14-20-11-6-7-12-21-15-9-16-22-17-10-18(2,3)4/h19-22H,5-17H2,1-4H3
InChIKeyHJCSQUGAXKNTAQ-UHFFFAOYSA-N
MW314.56 g/mol
LogP2.36
Rot. Bonds16

About N'-[3-(3,3-dimethylbutylamino)propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine

N'-[3-(3,3-dimethylbutylamino)propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine (PubChem CID 45269599) has the molecular formula C18H42N4 and a molecular weight of 314.56 g/mol. Its IUPAC name is N'-[3-(3,3-dimethylbutylamino)propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[3-(3,3-dimethylbutylamino)propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine
PubChem CID45269599
Molecular FormulaC18H42N4
Molecular Weight314.56 g/mol
Exact Mass314.34
IUPAC NameN'-[3-(3,3-dimethylbutylamino)propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine
SMILESCCNCCCNCCCCNCCCNCCC(C)(C)C
InChIInChI=1S/C18H42N4/c1-5-19-13-8-14-20-11-6-7-12-21-15-9-16-22-17-10-18(2,3)4/h19-22H,5-17H2,1-4H3
InChIKeyHJCSQUGAXKNTAQ-UHFFFAOYSA-N
XLogP2.36
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.56
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'-[3-(3,3-dimethylbutylamino)propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine?
The IUPAC name of N'-[3-(3,3-dimethylbutylamino)propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine (CID 45269599) is N'-[3-(3,3-dimethylbutylamino)propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine.
What is the SMILES notation for N'-[3-(3,3-dimethylbutylamino)propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine?
The canonical SMILES for N'-[3-(3,3-dimethylbutylamino)propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine is CCNCCCNCCCCNCCCNCCC(C)(C)C.
What is the InChIKey of N'-[3-(3,3-dimethylbutylamino)propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine?
The InChIKey is HJCSQUGAXKNTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H42N4/c1-5-19-13-8-14-20-11-6-7-12-21-15-9-16-22-17-10-18(2,3)4/h19-22H,5-17H2,1-4H3.
What are the key properties of N'-[3-(3,3-dimethylbutylamino)propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine?
N'-[3-(3,3-dimethylbutylamino)propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine has a molecular weight of 314.56 g/mol, XLogP of 2.36, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3,3-dimethylbutylamino)propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine is sourced from PubChem (CID 45269599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).