1-[2,6-bis[1-(3,5-dimethylphenyl)ethyl]-4-methylphenyl]ethane-1,2-diamine

C29H38N2 — CID 175193381

IUPAC1-[2,6-bis[1-(3,5-dimethylphenyl)ethyl]-4-methylphenyl]ethane-1,2-diamine
SMILESCc1cc(C)cc(C(C)c2cc(C)cc(C(C)c3cc(C)cc(C)c3)c2C(N)CN)c1
InChIInChI=1S/C29H38N2/c1-17-8-18(2)11-24(10-17)22(6)26-14-21(5)15-27(29(26)28(31)16-30)23(7)25-12-19(3)9-20(4)13-25/h8-15,22-23,28H,16,30-31H2,1-7H3
InChIKeyUZDDPAUKXVKPBY-UHFFFAOYSA-N
MW414.64 g/mol
LogP6.49
Rot. Bonds6

About 1-[2,6-bis[1-(3,5-dimethylphenyl)ethyl]-4-methylphenyl]ethane-1,2-diamine

1-[2,6-bis[1-(3,5-dimethylphenyl)ethyl]-4-methylphenyl]ethane-1,2-diamine (PubChem CID 175193381) has the molecular formula C29H38N2 and a molecular weight of 414.64 g/mol. Its IUPAC name is 1-[2,6-bis[1-(3,5-dimethylphenyl)ethyl]-4-methylphenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-[2,6-bis[1-(3,5-dimethylphenyl)ethyl]-4-methylphenyl]ethane-1,2-diamine
PubChem CID175193381
Molecular FormulaC29H38N2
Molecular Weight414.64 g/mol
Exact Mass414.30
IUPAC Name1-[2,6-bis[1-(3,5-dimethylphenyl)ethyl]-4-methylphenyl]ethane-1,2-diamine
SMILESCc1cc(C)cc(C(C)c2cc(C)cc(C(C)c3cc(C)cc(C)c3)c2C(N)CN)c1
InChIInChI=1S/C29H38N2/c1-17-8-18(2)11-24(10-17)22(6)26-14-21(5)15-27(29(26)28(31)16-30)23(7)25-12-19(3)9-20(4)13-25/h8-15,22-23,28H,16,30-31H2,1-7H3
InChIKeyUZDDPAUKXVKPBY-UHFFFAOYSA-N
XLogP6.49
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.64
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(2,4,6-trimethylphenyl)ethane-1,2-diamine;hydrochloride
CID 66517545
2-(3,5-dimethylphenyl)propan-1-amine
CID 79003874
2-amino-2-(3,5-dimethylphenyl)ethanol
CID 60756661
2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol
CID 66516744
1-(3,5-dimethylphenyl)-5-methylhexan-1-amine
CID 105028512
3-amino-1-(3,5-dimethylphenyl)-2-methylpropan-1-ol
CID 65190666
bis(3,5-dimethylphenyl)methanamine
CID 115796405
1-(3,5-dimethylphenyl)-3,5-dimethylhexan-1-amine
CID 114201703
(1R)-1-(3,5-dimethylphenyl)pentane-1,5-diamine;hydrochloride
CID 171202162
1,2-bis(3,5-dimethylphenyl)ethanamine
CID 55096005
2-tert-butyl-1,3-bis[(1R)-1-(3,5-ditert-butylphenyl)ethyl]-5-methylbenzene
CID 155642965
(1R)-1-(2,3,4,5,6-pentamethylphenyl)ethane-1,2-diamine;hydrochloride
CID 171232942

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis[1-(3,5-dimethylphenyl)ethyl]-4-methylphenyl]ethane-1,2-diamine?
The IUPAC name of 1-[2,6-bis[1-(3,5-dimethylphenyl)ethyl]-4-methylphenyl]ethane-1,2-diamine (CID 175193381) is 1-[2,6-bis[1-(3,5-dimethylphenyl)ethyl]-4-methylphenyl]ethane-1,2-diamine.
What is the SMILES notation for 1-[2,6-bis[1-(3,5-dimethylphenyl)ethyl]-4-methylphenyl]ethane-1,2-diamine?
The canonical SMILES for 1-[2,6-bis[1-(3,5-dimethylphenyl)ethyl]-4-methylphenyl]ethane-1,2-diamine is Cc1cc(C)cc(C(C)c2cc(C)cc(C(C)c3cc(C)cc(C)c3)c2C(N)CN)c1.
What is the InChIKey of 1-[2,6-bis[1-(3,5-dimethylphenyl)ethyl]-4-methylphenyl]ethane-1,2-diamine?
The InChIKey is UZDDPAUKXVKPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2/c1-17-8-18(2)11-24(10-17)22(6)26-14-21(5)15-27(29(26)28(31)16-30)23(7)25-12-19(3)9-20(4)13-25/h8-15,22-23,28H,16,30-31H2,1-7H3.
What are the key properties of 1-[2,6-bis[1-(3,5-dimethylphenyl)ethyl]-4-methylphenyl]ethane-1,2-diamine?
1-[2,6-bis[1-(3,5-dimethylphenyl)ethyl]-4-methylphenyl]ethane-1,2-diamine has a molecular weight of 414.64 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis[1-(3,5-dimethylphenyl)ethyl]-4-methylphenyl]ethane-1,2-diamine is sourced from PubChem (CID 175193381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).