2,3,3-trimethyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylnonane-1,9-diamine

C20H42N2 — CID 166733265

IUPAC2,3,3-trimethyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylnonane-1,9-diamine
SMILESC=C(NCC(C)C(C)(C)CCCCCCNC(C)C)C(C)C
InChIInChI=1S/C20H42N2/c1-16(2)19(6)22-15-18(5)20(7,8)13-11-9-10-12-14-21-17(3)4/h16-18,21-22H,6,9-15H2,1-5,7-8H3
InChIKeyGUTUTFYKIGPKEL-UHFFFAOYSA-N
MW310.57 g/mol
LogP5.36
Rot. Bonds13

About 2,3,3-trimethyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylnonane-1,9-diamine

2,3,3-trimethyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylnonane-1,9-diamine (PubChem CID 166733265) has the molecular formula C20H42N2 and a molecular weight of 310.57 g/mol. Its IUPAC name is 2,3,3-trimethyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylnonane-1,9-diamine.

Molecular Properties

Compound Name2,3,3-trimethyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylnonane-1,9-diamine
PubChem CID166733265
Molecular FormulaC20H42N2
Molecular Weight310.57 g/mol
Exact Mass310.33
IUPAC Name2,3,3-trimethyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylnonane-1,9-diamine
SMILESC=C(NCC(C)C(C)(C)CCCCCCNC(C)C)C(C)C
InChIInChI=1S/C20H42N2/c1-16(2)19(6)22-15-18(5)20(7,8)13-11-9-10-12-14-21-17(3)4/h16-18,21-22H,6,9-15H2,1-5,7-8H3
InChIKeyGUTUTFYKIGPKEL-UHFFFAOYSA-N
XLogP5.36
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,3,3-trimethyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylnonane-1,9-diamine?
The IUPAC name of 2,3,3-trimethyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylnonane-1,9-diamine (CID 166733265) is 2,3,3-trimethyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylnonane-1,9-diamine.
What is the SMILES notation for 2,3,3-trimethyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylnonane-1,9-diamine?
The canonical SMILES for 2,3,3-trimethyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylnonane-1,9-diamine is C=C(NCC(C)C(C)(C)CCCCCCNC(C)C)C(C)C.
What is the InChIKey of 2,3,3-trimethyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylnonane-1,9-diamine?
The InChIKey is GUTUTFYKIGPKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N2/c1-16(2)19(6)22-15-18(5)20(7,8)13-11-9-10-12-14-21-17(3)4/h16-18,21-22H,6,9-15H2,1-5,7-8H3.
What are the key properties of 2,3,3-trimethyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylnonane-1,9-diamine?
2,3,3-trimethyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylnonane-1,9-diamine has a molecular weight of 310.57 g/mol, XLogP of 5.36, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylnonane-1,9-diamine is sourced from PubChem (CID 166733265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).