1-N-tert-butyl-4-N-[2-(dimethylamino)ethyl]-4-N-propylpentane-1,4-diamine

C16H37N3 — CID 62436896

IUPAC1-N-tert-butyl-4-N-[2-(dimethylamino)ethyl]-4-N-propylpentane-1,4-diamine
SMILESCCCN(CCN(C)C)C(C)CCCNC(C)(C)C
InChIInChI=1S/C16H37N3/c1-8-12-19(14-13-18(6)7)15(2)10-9-11-17-16(3,4)5/h15,17H,8-14H2,1-7H3
InChIKeyVBAYCPQTVJBQQX-UHFFFAOYSA-N
MW271.49 g/mol
LogP2.82
Rot. Bonds10

About 1-N-tert-butyl-4-N-[2-(dimethylamino)ethyl]-4-N-propylpentane-1,4-diamine

1-N-tert-butyl-4-N-[2-(dimethylamino)ethyl]-4-N-propylpentane-1,4-diamine (PubChem CID 62436896) has the molecular formula C16H37N3 and a molecular weight of 271.49 g/mol. Its IUPAC name is 1-N-tert-butyl-4-N-[2-(dimethylamino)ethyl]-4-N-propylpentane-1,4-diamine.

Molecular Properties

Compound Name1-N-tert-butyl-4-N-[2-(dimethylamino)ethyl]-4-N-propylpentane-1,4-diamine
PubChem CID62436896
Molecular FormulaC16H37N3
Molecular Weight271.49 g/mol
Exact Mass271.30
IUPAC Name1-N-tert-butyl-4-N-[2-(dimethylamino)ethyl]-4-N-propylpentane-1,4-diamine
SMILESCCCN(CCN(C)C)C(C)CCCNC(C)(C)C
InChIInChI=1S/C16H37N3/c1-8-12-19(14-13-18(6)7)15(2)10-9-11-17-16(3,4)5/h15,17H,8-14H2,1-7H3
InChIKeyVBAYCPQTVJBQQX-UHFFFAOYSA-N
XLogP2.82
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.49
LogP ≤ 52.82
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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Related Compounds

4-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-propylpentane-1,4-diamine
CID 62437054
1-N-tert-butyl-4-N,4-N-bis(2-methylpropyl)pentane-1,4-diamine
CID 62426971
1-N-tert-butyl-4-N-methyl-4-N-propan-2-ylpentane-1,4-diamine
CID 62423187
1-N-methyl-4-N,4-N-dipropylpentane-1,4-diamine
CID 62423084
1-N-tert-butyl-4-N-[3-(diethylamino)propyl]-4-N-ethylpentane-1,4-diamine
CID 102997720
N-tert-butyl-N'-[2-(dimethylamino)ethyl]-N'-propylpentane-1,5-diamine
CID 55072277
2-N-[2-(dimethylamino)ethyl]-1-N,2-N-dipropylpropane-1,2-diamine
CID 62436377
N'-butan-2-yl-N-tert-butyl-N'-ethylbutane-1,4-diamine
CID 62420127
N-tert-butyl-N',N'-dipropylpropane-1,3-diamine
CID 60851501
4-[2-(dimethylamino)ethyl-propylamino]-2-methyl-2-(methylamino)pentan-1-ol
CID 64790359
1-N-tert-butyl-4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]pentane-1,4-diamine
CID 63864384
1-N-tert-butyl-2-N-[2-(dimethylamino)ethyl]-2-N-(2-methylpropyl)butane-1,2-diamine
CID 62427690

Frequently Asked Questions

What is the IUPAC name of 1-N-tert-butyl-4-N-[2-(dimethylamino)ethyl]-4-N-propylpentane-1,4-diamine?
The IUPAC name of 1-N-tert-butyl-4-N-[2-(dimethylamino)ethyl]-4-N-propylpentane-1,4-diamine (CID 62436896) is 1-N-tert-butyl-4-N-[2-(dimethylamino)ethyl]-4-N-propylpentane-1,4-diamine.
What is the SMILES notation for 1-N-tert-butyl-4-N-[2-(dimethylamino)ethyl]-4-N-propylpentane-1,4-diamine?
The canonical SMILES for 1-N-tert-butyl-4-N-[2-(dimethylamino)ethyl]-4-N-propylpentane-1,4-diamine is CCCN(CCN(C)C)C(C)CCCNC(C)(C)C.
What is the InChIKey of 1-N-tert-butyl-4-N-[2-(dimethylamino)ethyl]-4-N-propylpentane-1,4-diamine?
The InChIKey is VBAYCPQTVJBQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H37N3/c1-8-12-19(14-13-18(6)7)15(2)10-9-11-17-16(3,4)5/h15,17H,8-14H2,1-7H3.
What are the key properties of 1-N-tert-butyl-4-N-[2-(dimethylamino)ethyl]-4-N-propylpentane-1,4-diamine?
1-N-tert-butyl-4-N-[2-(dimethylamino)ethyl]-4-N-propylpentane-1,4-diamine has a molecular weight of 271.49 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-tert-butyl-4-N-[2-(dimethylamino)ethyl]-4-N-propylpentane-1,4-diamine is sourced from PubChem (CID 62436896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).